Organisation: Team Theoretical and Computational Biophysics

KNELLER Gérald

 

email : gerald.kneller[remplacer_par_at]cnrs-orleans.fr

Phone : +33 2.38.25.78.42

Professor, Team Leader “Theoretical and Computational Biophysics”

 


125 documents

Article dans une revue104 documents

  • Agathe Nidriche, Martine Moulin, Phil M. Oger, J. Ross Stewart, Lucile Mangin-Thro, et al.. Impact of Isotopic Exchange on Hydrated Protein Dynamics Revealed by Polarized Neutron Scattering. PRX Life, 2024, 2 (1), pp.013005. ⟨10.1103/prxlife.2.013005⟩. ⟨hal-04481004⟩
  • Abir Hassani, Luman Haris, Markus Appel, Tilo Seydel, Andreas Stadler, et al.. Signature of functional enzyme dynamics in quasielastic neutron scattering spectra: The case of phosphoglycerate kinase. The Journal of Chemical Physics, 2023, 159 (14), ⟨10.1063/5.0166124⟩. ⟨hal-04383690⟩
  • Abir Hassani, Luman Haris, Markus Appel, Tilo Seydel, Andreas Stadler, et al.. Multiscale relaxation dynamics and diffusion of myelin basic protein in solution studied by quasielastic neutron scattering. The Journal of Chemical Physics, 2022, 156 (2), pp.025102. ⟨10.1063/5.0077100⟩. ⟨hal-03523804⟩
  • Gérald Kneller, Melek Saouessi. Mittag-leffler relaxation in the light of asymptotic analysis.. Acta Physica Polonica B, 2022, 53 (2). ⟨hal-03613283⟩
  • Abir Hassani, Andreas Stadler, Gerald Kneller. Quasi-analytical resolution-correction of elastic neutron scattering from proteins. The Journal of Chemical Physics, 2022, 157 (13), ⟨10.1063/5.0103960⟩. ⟨hal-04188415⟩
  • Heloisa Bordallo, Gérald Kneller. Uncovering the Dynamics of Confined Water Using Neutron Scattering: Perspectives. Frontiers in Physics, 2022, 10, ⟨10.3389/fphy.2022.951028⟩. ⟨hal-03927973⟩
  • Martin Petersen, Nathan Vernet, Will Gates, Félix Villacorta, Seiko Ohira-Kawamura, et al.. Assessing Diffusion Relaxation of Interlayer Water in Clay Minerals Using a Minimalist Three-Parameter Model. Journal of Physical Chemistry C, 2021, 125 (27), pp.15085-15093. ⟨10.1021/acs.jpcc.1c04322⟩. ⟨hal-03335655⟩
  • Gérald Kneller, Melek Saouessi. Weak self-similarity of the Mittag–Leffler relaxation function. Journal of Physics A: Mathematical and Theoretical, 2020, 53 (20), pp.20LT01. ⟨10.1088/1751-8121/ab83c8⟩. ⟨hal-02935410⟩
  • Melek Saouessi, Judith Peters, Gérald Kneller. Frequency domain modeling of quasielastic neutron scattering from hydrated protein powders: Application to free and inhibited human acetylcholinesterase. The Journal of Chemical Physics, 2019, 151 (12), pp.125103. ⟨10.1063/1.5121703⟩. ⟨hal-02394152⟩
  • Melek Saouessi, Judith Peters, Gerald R Kneller. Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding. The Journal of Chemical Physics, 2019, 150 (16), pp.161104. ⟨10.1063/1.5094625⟩. ⟨hal-02156638⟩
  • Gerald R. Kneller, Konrad Hinsen. Memory effects in a random walk description of protein structure ensembles. The Journal of Chemical Physics, 2019, 150 (6), pp.064911. ⟨10.1063/1.5054887⟩. ⟨hal-02117662⟩
  • Gérald Kneller. Reply to Doster: Franck–Condon and Van Hove formulation of quasielastic neutron scattering from complex systems. Proceedings of the National Academy of Sciences of the United States of America, 2019, 116 (18), pp.8651-8652. ⟨10.1073/pnas.1901851116⟩. ⟨hal-02154052⟩
  • G. Kneller. Model-free Approach to Quasielastic Neutron Scattering from Anomalously Diffusing Quantum Particles. Acta Physica Polonica B, 2018, 49 (5), pp.893. ⟨hal-01966150⟩
  • Gerald Kneller. Franck–Condon picture of incoherent neutron scattering. Proceedings of the National Academy of Sciences of the United States of America, 2018, 115 (38), pp.9450-9455. ⟨hal-01966151⟩
  • Rana Ashkar, Hassina Bilheux, Heliosa Bordallo, Robert Briber, David Callaway, et al.. Neutron scattering in the biological sciences: progress and prospects. Acta crystallographica Section D : Structural biology [1993-..], 2018, 74 (12), pp.1129-1168. ⟨10.1107/S2059798318017503⟩. ⟨hal-01990351⟩
  • Gerald Kneller. General framework for constraints in molecular dynamics simulations. Molecular Physics, 2017, 115 (9-12), pp.1352 - 1361. ⟨10.1080/00268976.2017.1297503⟩. ⟨hal-01656448⟩
  • Konrad Hinsen, Gérald Kneller. Communication: A multiscale Bayesian inference approach to analyzing subdiffusion in particle trajectories. The Journal of Chemical Physics, 2016, 145 (15), pp.151101-151106. ⟨10.1063/1.4965881⟩. ⟨hal-02154066⟩
  • Gerald R. Kneller. Asymptotic neutron scattering laws for anomalously diffusing quantum particles. The Journal of Chemical Physics, 2016, 145 (4), pp.044103. ⟨10.1063/1.4959124⟩. ⟨hal-01407912⟩
  • G. Kneller. Anomalous Diffusion in Biomolecular Systems from the Perspective of Non-equilibrium Statistical Physics. Acta Physica Polonica B, 2015, 46 (6), pp.1167. ⟨10.5506/APhysPolB.46.1167⟩. ⟨hal-02072278⟩
  • Gerald Kneller, Konrad Hinsen. Protein secondary-structure description with a coarse-grained model. Acta crystallographica Section D : Structural biology [1993-..], 2015, 71 (7), pp.1411-1422. ⟨10.1107/s1399004715007191⟩. ⟨hal-02072279⟩
  • Sławomir Stachura, Gerald Kneller. Communication: Probing anomalous diffusion in frequency space. The Journal of Chemical Physics, 2015, 143 (19), pp.191103. ⟨10.1063/1.4936129⟩. ⟨hal-02072308⟩
  • Paolo A. Calligari, Vania Calandrini, Jacques Ollivier, Jean-Baptiste Artero, Michael Härtlein, et al.. Adaptation of Extremophilic Proteins with Temperature and Pressure: Evidence from Initiation Factor 6. Journal of Physical Chemistry B, 2015, 119 (25), pp.7860-7873. ⟨10.1021/acs.jpcb.5b02034⟩. ⟨hal-01170680⟩
  • Sławomir Stachura, Gerald R. Kneller. Anomalous lateral diffusion in lipid bilayers observed by molecular dynamics simulations with atomistic and coarse-grained force fields. Molecular Simulation, 2014, 40 (1-3), pp.245-250. ⟨10.1080/08927022.2013.840902⟩. ⟨hal-01180893⟩
  • Gerald R. Kneller. Communication: A scaling approach to anomalous diffusion. The Journal of Chemical Physics, 2014, 141 (4), pp.041105. ⟨10.1063/1.4891357⟩. ⟨hal-01179255⟩
  • Konrad Hinsen, Shuangwei Hu, Gerald R. Kneller, Antti J. Niemi. A comparison of reduced coordinate sets for describing protein structure. The Journal of Chemical Physics, 2013, 139 (12), pp.124115. ⟨10.1063/1.4821598⟩. ⟨hal-01528424⟩
  • Guillaume Chevrot, Konrad Hinsen, Gerald Kneller. Model-free simulation approach to molecular diffusion tensors. The Journal of Chemical Physics, 2013, 139 (15), pp.154110. ⟨10.1063/1.4823996⟩. ⟨hal-02070748⟩
  • Judith Peters, Gerald R Kneller. Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scattering Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scattering. The Journal of Chemical Physics, 2013, 139 (16), pp.165102. ⟨10.1063/1.4825199⟩. ⟨hal-01582670⟩
  • P.A. Calligari, G.R. Kneller. ScrewFit: combining localization and description of protein secondary structure. Acta crystallographica Section D : Structural biology [1993-..], 2012, 68, pp.1690-1693. ⟨hal-00751382⟩
  • Gerald R Kneller, Konrad Hinsen, Paolo Calligari. Communication: a minimal model for the diffusion-relaxation backbone dynamics of proteins.. The Journal of Chemical Physics, 2012, 136 (19), pp.191101. ⟨10.1063/1.4718380⟩. ⟨hal-00726225⟩
  • Gerald R Kneller, Guillaume Chevrot. Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities.. The Journal of Chemical Physics, 2012, 137 (22), pp.225101. ⟨10.1063/1.4769782⟩. ⟨hal-00817098⟩
  • Konrad Hinsen, Eric Pellegrini, Sławomir Stachura, Gerald R Kneller. nMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations.. Journal of Computational Chemistry, 2012, 33 (25), pp.2043-2048. ⟨10.1002/jcc.23035⟩. ⟨hal-00721865⟩
  • N. Smolin, R. Biehl, G. R. Kneller, D. Richter, J. C. Smith. Functional domain motions in proteins on the ~1-100 ns timescale: comparison of neutron spin-echo spectroscopy of phosphoglycerate kinase with molecular-dynamics simulation.. Biophysical Journal, 2012, 102 (5), pp.1108-17. ⟨10.1016/j.bpj.2012.01.002⟩. ⟨hal-00726260⟩
  • G.R. Kneller, K. Baczynski, M. Pasenkiewicz-Gierula. Communication: consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results. The Journal of Chemical Physics, 2011, 135 (14), pp.141105. ⟨10.1063/1.3651800⟩. ⟨hal-00720633⟩
  • Gerald R. Kneller. Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem. The Journal of Chemical Physics, 2011, 134 (22), pp.Article Number: 224106. ⟨10.1063/1.3598483⟩. ⟨hal-00614940⟩
  • Guillaume Chevrot, Paolo Calligari, Konrad Hinsen, Gerald R Kneller. Least constraint approach to the extraction of internal motions from molecular dynamics trajectories of flexible macromolecules.. The Journal of Chemical Physics, 2011, 135 (8), pp.084110. ⟨10.1063/1.3626275⟩. ⟨hal-00720598⟩
  • Gerald R. Kneller. Comment on "Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions" [J. Comp. Chem. 31, 1561 (2010)]. Journal of Computational Chemistry, 2011, 32 (1), pp.183-184. ⟨10.1002/jcc.21607⟩. ⟨hal-00602439⟩
  • Paolo Calligari, Vania Calandrini, Gerald R Kneller, Daniel Abergel. From NMR relaxation to fractional Brownian dynamics in proteins: results from a virtual experiment.. Journal of Physical Chemistry B, 2011, 115 ((43)), pp.12370-9. ⟨10.1021/jp205380f⟩. ⟨hal-00688787⟩
  • Vania Calandrini, E. Pellegrini, Paolo Calligari, Konrad Hinsen, Gerald R. Kneller. nMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions. Collection SFN, 2011, 12, pp.201-232. ⟨10.1051/sfn/201112010⟩. ⟨hal-00720549⟩
  • Vania Calandrini, Daniel Abergel, Gerald R Kneller. Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment.. The Journal of Chemical Physics, 2010, 133 (14), pp.145101. ⟨10.1063/1.3486195⟩. ⟨hal-00593171⟩
  • Gerald R. Kneller, Vania Calandrini. Self-similar dynamics of proteins under hydrostatic pressure-Computer simulations and experiments. Biochimica et Biophysica Acta Proteins and Proteomics, 2010, 1804 (1), pp.56-62. ⟨10.1016/j.bbapap.2009.05.007⟩. ⟨hal-00529350⟩
  • Gerald R. Kneller, Konrad Hinsen. Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study. The Journal of Chemical Physics, 2009, 131 (4), pp.045104. ⟨10.1063/1.3170941⟩. ⟨hal-00522467⟩
  • Denis Horváth, Gerald R. Kneller. A least-constraint principle for population dynamics and reaction kinetics: Modeling entropy-controlled chemical hypercycles. The Journal of Chemical Physics, 2009, 131 (17), pp.171101. ⟨10.1063/1.3253688⟩. ⟨hal-00522464⟩
  • Paolo A. Calligari, Gerald R. Kneller, Andrea Giansanti, Paolo Ascenzi, Alessandro Porrello, et al.. Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm. Biophysical Chemistry, 2009, 141 (1), pp.117. ⟨10.1016/j.bpc.2009.01.004⟩. ⟨hal-00531141⟩
  • Vania Calandrini, Godehard Sutmann, Antonio Deriu, Gerald R. Kneller. Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2009, 223 (9), pp.957-978. ⟨10.1524/zpch.2009.6063⟩. ⟨hal-00521840⟩
  • Roger Fourme, Isabella Ascone, Gerald R. Kneller. New trends in high-pressure molecular biophysics. Synchrotron Radiation News, 2009, 22 (5), pp.39-41. ⟨10.1080/08940880903256866⟩. ⟨hal-00522408⟩
  • Gerald R. Kneller, Konrad Hinsen, Godehard Sutmann, Vania Calandrini. Scaling laws and memory effects in the dynamics of liquids and proteins. Physics of Particles and Nuclei Letters [PisВ'ma v Zhurnal Fizika Elementarnykh Chastits i Atomnogo Yadra / Pisʹma v žurnal "Fizika èlementarnyh častic i atomnogo âdra"], 2008, 5 (3), pp.189-195. ⟨10.1134/S1547477108030114⟩. ⟨hal-00518138⟩
  • V. Calandrini, V. Hamon, K. Hinsen, P. Calligari, M.-C. Bellissent-Funel, et al.. Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering. Chemical Physics, 2008, 345 (2-3), pp.289-297. ⟨10.1016/j.chemphys.2007.07.018⟩. ⟨hal-00408024⟩
  • Gerald R. Kneller. Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures. The Journal of Chemical Physics, 2008, 128 (19), pp.194101. ⟨10.1063/1.2902290⟩. ⟨hal-01378837⟩
  • Konrad Hinsen, Gérald Kneller. Solvent effects in the slow dynamics of proteins. Proteins - Structure, Function and Bioinformatics, 2008, 70 (4), pp.1235-1242. ⟨10.1002/prot.21655⟩. ⟨hal-00176279⟩
  • Vania Calandrini, Gerald R. Kneller. Influence of pressure on the low and fast fractional relaxation dynamics in lysozyme: a simulation study. The Journal of Chemical Physics, 2008, 128 (6), pp.065102. ⟨10.1063/1.2828769⟩. ⟨hal-00283234⟩
  • Vania Calandrini, Daniel Abergel, Gerald R. Kneller. Protein dynamics from a NMR perspective: networks of coupled rotators and fractional brownian dynamics. The Journal of Chemical Physics, 2008, 128 (14), pp.145102. ⟨10.1063/1.2894844⟩. ⟨hal-00283232⟩
  • K. Wood, Sergei Grudinin, B. Kessler, Martin Weik, M. Johnson, et al.. Dynamical heterogeneity of specific amino acids in bacteriorhodopsin. Journal of Molecular Biology, 2008, 380 (3), pp.581-591. ⟨10.1016/j.jmb.2008.04.077⟩. ⟨hal-00518913⟩
  • Gerald Kneller. Projection formalism for constrained dynamical systems: From Newtonian to Hamiltonian mechanics. The Journal of Chemical Physics, 2007, 127, 164114 (5 p.). ⟨10.1063/1.2779326⟩. ⟨hal-00188115⟩
  • Gerald R. Kneller, Vania Calandrini. Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins. The Journal of Chemical Physics, 2007, 126, 125107 (2007) (8 p.). ⟨10.1063/1.2711207⟩. ⟨hal-00159577⟩
  • Véronique Hamon, Paolo Calligari, Konrad Hinsen, Gerald R. Kneller. Simulation studies of structural changes and relaxation processes in lysozyme under pressure. Journal of Non-Crystalline Solids, 2006, 352 (42-49), pp.4417-4423. ⟨10.1016/j.jnoncrysol.2006.01.141⟩. ⟨hal-00388010⟩
  • Vania Calandrini, Godehard Sutmann, Antonio Deriu, Gerald R. Kneller. Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water. The Journal of Chemical Physics, 2006, 125 (23), 236102 (2006) (2 p.). ⟨10.1063/1.2403877⟩. ⟨hal-00166737⟩
  • Gérald Kneller. Hamiltonian formalism for semiflexible molecules in Cartesian coordinates.. The Journal of Chemical Physics, 2006, 125, 114107 (10 p.). ⟨10.1063/1.2220037⟩. ⟨hal-00110254⟩
  • G.R. Kneller, P. Calligari. Efficient characterization of protein secondary structure in terms of screw motions. Acta crystallographica Section D : Structural biology [1993-..], 2006, 62, pp.302-311. ⟨10.1107/S0907444905042654⟩. ⟨hal-00088869⟩
  • G.R. Kneller. Comment on "Using quaternions to calculate RMSD" [J. Comp. Chem. 25, 1849 (2004)]. Journal of Computational Chemistry, 2005, 26, pp.1660-1662. ⟨10.1002/jcc.20296⟩. ⟨hal-00088606⟩
  • G.R. Kneller. Quasielastic neutron scattering and relaxation processes in proteins: analytical and simulation-based models. Physical Chemistry Chemical Physics, 2005, 7, pp.2641-2655. ⟨hal-00088607⟩
  • B. Brutovsky, G.R. Kneller. Linear prediction of force time series to accelerate molecular dynamics simulations. Computer Physics Communications, 2005, 169, pp.339-342. ⟨hal-00088530⟩
  • G.R. Kneller. Simulations moléculaires et leur analyse. Journal de Physique IV Proceedings, 2005, 130, pp.155-178. ⟨hal-00088724⟩
  • Gerald Kneller, Konrad Hinsen. Fractional Brownian dynamics in proteins. The Journal of Chemical Physics, 2004, 121, pp.10278. ⟨10.1063/1.1806134⟩. ⟨hal-00015422⟩
  • Kneller G.R., G. Sutmann. Scaling of the memory function and Brownian motion. The Journal of Chemical Physics, 2004, 120, pp.1667-1669. ⟨hal-00113062⟩
  • G. Kneller, Konrad Hinsen, G. Sutmann. Mass and size effects on the memory function of tracer particles. The Journal of Chemical Physics, 2003, 118 (12), pp.5283-5286. ⟨10.1063/1.1562620⟩. ⟨hal-02154086⟩
  • B. Brutovsky, T. Mülders, G.R. Kneller. Accelerating molecular dynamics simulations by linear prediction of time series. The Journal of Chemical Physics, 2003, 118, pp.6179-6187. ⟨hal-00087705⟩
  • T. Róg, K. Murzyn, Konrad Hinsen, G. Kneller. n Moldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations. Journal of Computational Chemistry, 2003, 24 (5), pp.657-667. ⟨10.1002/jcc.10243⟩. ⟨hal-02154080⟩
  • K. Hinsen, A.J. Petrescu, S. Dellerue, M.C. Bellissent-Funel, Kneller Gr.. Liquid-like and solid-like motions in proteins. Journal of Molecular Liquids, 2002, 98-99, pp.383-400. ⟨10.1016/S0167-7322(01)00341-5⟩. ⟨hal-00114769⟩
  • G. Kneller, Konrad Hinsen. Computing memory functions from molecular dynamics simulations. The Journal of Chemical Physics, 2001, 115 (24), pp.11097-11105. ⟨10.1063/1.1421361⟩. ⟨hal-02155436⟩
  • T. Mülders, S. Toxvaerd, G. Kneller. Reply to “Comment on ‘Efficient stress relaxation in molecular dynamics simulations of semiflexible n -alkanes’ ”. Physical Review E , 2001, 63 (2), ⟨10.1103/PhysRevE.63.028702⟩. ⟨hal-02155426⟩
  • Konrad Hinsen, Gérald Kneller. Projection Methods for the Analysis of Complex Motions in Macromolecules. Molecular Simulation, 2000, 23 (4-5), pp.275-292. ⟨10.1080/08927020008025373⟩. ⟨hal-02155531⟩
  • M. Jardat, O. Bernard, C. Treiner, G. Kneller, P. Turq. Dynamical properties of electrolyte solutions from Brownian dynamics simulations. Journal de Physique IV Proceedings, 2000, 10 (PR5), pp.Pr5-113-Pr5-116. ⟨10.1051/jp4:2000514⟩. ⟨hal-02155486⟩
  • Konrad Hinsen, Andrei-Jose Petrescu, Serge Dellerue, Marie-Claire Bellissent-Funel, Gérald Kneller. Harmonicity in slow protein dynamics. Chemical Physics, 2000, 261 (1-2), pp.25-37. ⟨10.1016/S0301-0104(00)00222-6⟩. ⟨hal-02155521⟩
  • D. Viduna, Konrad Hinsen, G. Kneller. Influence of molecular flexibility on DNA radiosensitivity: a simulation study. Physical Review E , 2000, 62 (3 Pt B), pp.3986-3990. ⟨10.1103/PhysRevE.62.3986⟩. ⟨hal-02155461⟩
  • M. Jardat, S. Durand-Vidal, P. Turq, G.R. Kneller. Brownian dynamics simulations of electrolyte mixtures: computation of transport coefficients and comparison with an analytical transport theory. Journal of Molecular Liquids, 2000, 85 (1-2), pp.45-55. ⟨10.1016/S0167-7322(99)00163-4⟩. ⟨hal-02155493⟩
  • Gérald Kneller. Inelastic neutron scattering from damped collective vibrations of macromolecules. Chemical Physics, 2000, 261 (1-2), pp.1-24. ⟨10.1016/S0301-0104(00)00223-8⟩. ⟨hal-02155466⟩
  • Marie Jardat, Olivier Bernard, Pierre Turq, Gerald R. Kneller. Transport coefficients of electrolyte solutions from smart brownian dynamics simulations.. The Journal of Chemical Physics, 1999, 110, pp.7993-7999. ⟨hal-00164882⟩
  • Konrad Hinsen, Gérald Kneller. A simplified force field for describing vibrational protein dynamics over the whole frequency range. The Journal of Chemical Physics, 1999, 111 (24), pp.10766-10769. ⟨10.1063/1.480441⟩. ⟨hal-02155539⟩
  • Nhan-Duc Morelon, Gérald Kneller, Michel Ferrand, André Grand, Jeremy Smith, et al.. Dynamics of alkane chains included in an organic matrix: Molecular dynamics simulation and comparison with neutron scattering experiment. The Journal of Chemical Physics, 1998, 109 (7), pp.2883-2894. ⟨10.1063/1.476879⟩. ⟨hal-02155566⟩
  • T. Mülders, S. Toxvaerd, G. Kneller. Efficient stress relaxation in molecular dynamics simulations of semiflexible n -alkanes. Physical Review E , 1998, 58 (5), pp.6766-6780. ⟨10.1103/PhysRevE.58.6766⟩. ⟨hal-02155551⟩
  • G. Kneller, T. Mülders. Comment on “Atomic stress isobaric scaling for systems subjected to holonomic constraints” [J. Chem. Phys. 106 , 195 (1997)]. The Journal of Chemical Physics, 1998, 109 (15), pp.6508-6509. ⟨10.1063/1.477189⟩. ⟨hal-02155576⟩
  • G. Kneller, T. Mülders. Nosé-Andersen dynamics of partially rigid molecules: Coupling all degrees of freedom to heat and pressure baths. Physical Review E , 1997, 54 (6), pp.6825-6837. ⟨10.1103/PhysRevE.54.6825⟩. ⟨hal-02155694⟩
  • Konrad Hinsen, Gérald Kneller. Sedimentation of Clusters of Spheres. I. Unconstrained. Journal of Molecular Modeling, 1996, 2 (9), pp.227-238. ⟨10.1007/s0089460020227⟩. ⟨hal-02155706⟩
  • Gérald Kneller, Konrad Hinsen. Sedimentation of Clusters of Spheres II. Constrained systems. Journal of Molecular Modeling, 1996, 2 (9), pp.239-250. ⟨10.1007/s0089460020239⟩. ⟨hal-02155702⟩
  • Gérald Kneller, Volker Keiner, Meinhard Kneller, Matthias Schiller. nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations. Computer Physics Communications, 1995, 91 (1-3), pp.191-214. ⟨10.1016/0010-4655(95)00048-K⟩. ⟨hal-02155711⟩
  • Konrad Hinsen, Gérald Kneller. Influence of constraints on the dynamics of polypeptide chains.. Physical Review E , 1995, 52 (6), pp.6868-6874. ⟨10.1103/PhysRevE.52.6868⟩. ⟨hal-02155715⟩
  • G.R. Kneller. Inelastic neutron scattering from classical systems. Molecular Physics, 1994, 83 (1), pp.63-87. ⟨10.1080/00268979400101081⟩. ⟨hal-02155937⟩
  • A. Dianoux, G. Kneller, J. Sauvajol, J. Smith. Dynamics of sodium‐doped polyacetylene. The Journal of Chemical Physics, 1994, 101 (1), pp.634-644. ⟨10.1063/1.468119⟩. ⟨hal-02155946⟩
  • Gérald Kneller, Jeremy Smith. Liquid-like Side-chain Dynamics in Myoglobin. Journal of Molecular Biology, 1994, 242 (3), pp.181-185. ⟨10.1006/jmbi.1994.1570⟩. ⟨hal-02156653⟩
  • Gérald Kneller, Konrad Hinsen. Generalized Euler equations for linked rigid bodies.. Physical Review E , 1994, 50 (2), pp.1559-1564. ⟨10.1103/PhysRevE.50.1559⟩. ⟨hal-02155721⟩
  • Sylvie Furois-Corbin, Jeremy Smith, Gerald R Kneller. Picosecond timescale rigid-helix and side-chain motions in deoxymyoglobin. Proteins: Structure, Function, and Genetics, 1993, 16 (2), pp.141-154. ⟨10.1002/prot.340160203⟩. ⟨hal-02156032⟩
  • J. Smith, G. Kneller. Combination of Neutron Scattering and Molecular Dynamics to Determine Internal Motions in Biomolecules. Molecular Simulation, 1993, 10 (2-6), pp.363-375. ⟨10.1080/08927029308022173⟩. ⟨hal-02155958⟩
  • A. Dianoux, G. Kneller, J. Sauvajol, J. Smith. The polarized density of states of crystalline polyacetylene. Molecular dynamics analysis and comparison with neutron scattering results. The Journal of Chemical Physics, 1993, 99 (7), pp.5586-5596. ⟨10.1063/1.465951⟩. ⟨hal-02156035⟩
  • G. Kneller, W. Doster, M. Settles, S. Cusack, J. Smith. Methyl group dynamics in the crystalline alanine dipeptide: A combined computer simulation and inelastic neutron scattering analysis. The Journal of Chemical Physics, 1992, 97 (12), pp.8864-8879. ⟨10.1063/1.463361⟩. ⟨hal-02156042⟩
  • J Garen, M.J Field, G. Kneller, M. Karplus, J Smith. Torsional motions of methyl and ammonium groups in the L-alanine crystal : a comparison of molecular dynamics and normal mode calculations. Journal de Chimie Physique et de Physico-Chimie Biologique, 1991, 88, pp.2587-2596. ⟨10.1051/jcp/1991882587⟩. ⟨hal-02156196⟩
  • Gr Kneller, Gérald Kneller. Quaternions as a tool for the analysis of molecular systems. Journal de Chimie Physique et de Physico-Chimie Biologique, 1991, 88, pp.2709-2715. ⟨10.1051/jcp/1991882709⟩. ⟨hal-02156142⟩
  • Gerald R Kneller. Superposition of Molecular Structures using Quaternions. Molecular Simulation, 1990, 7 (1-2), pp.113-119. ⟨10.1080/08927029108022453⟩. ⟨hal-02156153⟩
  • U. Niesar, G. Corongiu, E. Clementi, G. Kneller, D. Bhattacharya. Molecular dynamics simulations of liquid water using the NCC ab initio potential. The Journal of physical chemistry, 1990, 94 (20), pp.7949-7956. ⟨10.1021/j100383a037⟩. ⟨hal-02156207⟩
  • Gerald R Kneller, Alfons Geiger. Molecular-dynamics studies and neutron-scattering experiments on methylene chloride. II. Dynamics. Molecular Physics, 1990, 70 (3), pp.465-483. ⟨10.1080/00268979000101131⟩. ⟨hal-02156214⟩
  • Gerald R Kneller, Alfons Geiger. Molecular dynamics studies and neutron scattering experiments on methylene chloride. I. Structure. Molecular Physics, 1989, 68 (2), pp.487-498. ⟨10.1080/00268978900102311⟩. ⟨hal-02156230⟩
  • Gerald R Kneller, Alfons Geiger. A Method to Calculate the g-Coefficients of the Molecular Pair Correlation Function from Molecular Dynamics Simulations. Molecular Simulation, 1989, 3 (5-6), pp.283-300. ⟨10.1080/08927028908031381⟩. ⟨hal-02156222⟩
  • Gerald R Kneller, U.M. Titulaer. Boundary layer effects on the rate of diffusion-controlled reactions. Physica A: Statistical Mechanics and its Applications, 1985, 129 (3), pp.514-534. ⟨10.1016/0378-4371(85)90183-9⟩. ⟨hal-02156241⟩
  • Gerald R Kneller, U.M. Titulaer. The covariant form of the Klein-Kramers equation and the associated moment equations. Physica A: Statistical Mechanics and its Applications, 1984, 129 (1), pp.81-94. ⟨10.1016/0378-4371(84)90022-0⟩. ⟨hal-02156257⟩
  • D.F. Anderson, R. Bouclier, G. Charpak, S. Majewski, G. Kneller. Coupling of a BaF2 scintillator to a TMAE photocathode and a low-pressure wire chamber. Nuclear Instruments and Methods in Physics Research, 1983, 217 (1-2), pp.217-223. ⟨10.1016/0167-5087(83)90137-0⟩. ⟨hal-02156250⟩

Communication dans un congrès19 documents

  • Gérald Kneller. Multi time scale protein dynamics probed by neutron scattering. Département de Chimie ENS Paris, Mar 2021, Paris, France. ⟨hal-03680372⟩
  • Gérald Kneller. Séminaire invité : Protein Energy Landscapes seen by Neutron Scattering. Physics Colloquium Université du Luxembourg, Apr 2019, Luxembourg, Luxembourg. ⟨hal-02999088⟩
  • Gérald Kneller. Neutron spectroscopy of protein energy landscapes and dynamics, Invited talk. Winter School Faculty for Biochemistry, Biology and Biophysics, Feb 2019, Cracovie, Poland. ⟨hal-02999133⟩
  • Gérald Kneller. Energy landscape oriented analysis of QENS spectra from proteins. Workshop simSAS 2019, Institut Laue-Langevin, Apr 2019, Grenoble, France. ⟨hal-02999144⟩
  • Gérald Kneller. Energy landscape based analysis of quasielastic neutron scattering from complex systems. Neutron Workshop on Biological and Soft Matter Science, May 2019, Shanghai, China. ⟨hal-02999122⟩
  • Gérald Kneller. Séminaire invité : Energy landscape based analysis of quasielastic neutron scattering from complex systems. Jülich Center for Neutron Scattering, May 2019, Jülich, Germany. ⟨hal-02999079⟩
  • Gérald Kneller. Séminaire invité : Energy landscape versus trajectory interpretation of neutron scattering spectra from complex systems. Seminar Center for Nonlinear Studies Los Alamos National Laboratory, Jun 2019, Los Alamos, Nouveau Mexique, United States. ⟨hal-02999070⟩
  • Gérald Kneller. New perspectives for interpreting quasielastic neutron scattering spectra. 7th Niels Bohr International Academy School on ESS Science, Jun 2018, Copenhague, Denmark. ⟨hal-02999165⟩
  • Gérald Kneller. Séminaire invité : Quantum and classical anomalous diffusion from a perspective of non-equilibrium statistical mechanics. Colloquium on Complex and Biological Systems, May 2018, Postdam, Germany. ⟨hal-02999171⟩
  • Gérald Kneller. Séminaire invité : Memory effects in a random walk description of protein structure ensembles. ENS Paris, Département de Chimie, Groupe RMN, Feb 2018, Paris, France. ⟨hal-02999096⟩
  • Gérald Kneller. Modeling neutron scattering spectra. JCNS Workshop 2018 « Trends and Perspectives in Neutron Instrumentation: Advanced simulation and Open Source Software in Neutron Scattering », Oct 2018, Tutzing, Germany. ⟨hal-02999151⟩
  • Gérald Kneller. Linking the short and the long time dynamics of anomalously diffusing molecules in lipid bilayers. International Workshop on Biological Membranes « Tiny Lipids With Grand Functions », Aug 2018, Helsinski, Finland. ⟨hal-02999158⟩
  • Gérald Kneller. Energy landscape picture of quasielastic neutrons scattering from proteins. Physics and Biology of Proteins, International Institute of Physics, Jun 2017, Natal, Brazil. ⟨hal-02999203⟩
  • Gérald Kneller. New routes to the interpretation of quasielastic neutron scattering spectra from proteins and other complex systems. Institut Laue-Langevin, Jan 2017, Grenoble, France. ⟨hal-03680373⟩
  • Gérald Kneller. Anomalous lateral diffusion of lipid molecules in lipid bilayers. 5th European Joint Theoretical/Experimental Meeting on Membranes, Dec 2017, Cracovie, Poland. ⟨hal-02999175⟩
  • Gérald Kneller. Anomalous quantum diffusion of hydrogen atoms in proteins. 30th Smoluchowski symposium, Sep 2017, Cracovie, Poland. ⟨hal-02999192⟩
  • Gérald Kneller. Probing protein energy landscapes by quasielastic neutron scattering. German Neutron Scattering Conference, Sep 2016, Kiel, Germany. ⟨hal-03010119⟩
  • Gérald Kneller. Anomalous lateral diffusion of lipid molecles in lipids bilayers. 5th European Joint Theoretical/Experimental Meeting on Membranes, Dec 2016, Cracovie, Poland. ⟨hal-03010076⟩
  • Gérald Kneller. Simulation-based modeling of neutron scattering data, Linking neutron scattering and MD simulations. Presentation for the MDANSE 2016 school Abington, Nov 2016, Abington, United Kingdom. ⟨hal-03010101⟩

Chapitre d'ouvrage1 document

  • Gerald Kneller. Dynamics of biological macromolecules. Salvatore Magazù, Federica Migliardo. Dynamics of Biological Macromolecules by Neutron Scattering, BENTHAM SCIENCE PUBLISHERS, 2012, 978-1608053346. ⟨hal-02071825⟩

Autre publication1 document


Documents récupérés de l'archive ouverte HAL logo

 

HINSEN Konrad

 

email : konrad.hinsen[remplacer_par_at]cnrs-orleans.fr

Phone : +33 1.69.35.97.15

Researher, team “Theoritical and Computational biophysics”

 


135 documents

Article dans une revue98 documents


Communication dans un congrès15 documents

  • Konrad Hinsen. Redressing the Balance: A Yin-Yang Perspective on Information Technology. Onward! '24: 2024 ACM SIGPLAN International Symposium on New Ideas, New Paradigms, and Reflections on Programming and Software, Oct 2024, Pasadena, CA, United States. pp.194-204, ⟨10.1145/3689492.3689808⟩. ⟨hal-04743587⟩
  • Konrad Hinsen. La reproductibilité des calculs coûteux. Reproductibilité de la Recherche, May 2021, Virtual, France. pp.11-14, ⟨10.48556/SIF.1024.18.11⟩. ⟨hal-03471914⟩
  • Konrad Hinsen. Les enjeux et défis de la recherche reproductible. Journée ARAMIS 2019, May 2019, Lyon, France. ⟨hal-03010180⟩
  • Konrad Hinsen, Serge Stinckwich. Building a scientific workbench in Pharo. International Workshop on Smalltalk Technologies, Aug 2019, Cologne, Germany. ⟨hal-02533110⟩
  • Nicolas P. Rougier, Konrad Hinsen. ReScience C: A Journal for Reproducible Replications in Computational Science. RRPR 2018 - 2nd International Workshop on Reproducible Research in Pattern Recognition, Aug 2018, Pékin, China. pp.150-156, ⟨10.1007/978-3-030-23987-9_14⟩. ⟨hal-02199854⟩
  • Konrad Hinsen. The stuff that proteins are made of: physical properties of folded peptide chains. Physics and Biology of Proteins, International Institute of Physics, Jun 2017, Natal, Brazil. ⟨hal-02999195⟩
  • Konrad Hinsen. La chaîne peptidique repliée comme matériau de construction. Journée Modes Normaux, May 2017, Paris, France. ⟨hal-03010297⟩
  • Konrad Hinsen. Enjeux et défis de la recherche reproductible. Journée MaDICS-ReproVirtuFlow 2017, Dec 2017, Gif-sur-Yvette, France. ⟨hal-03010269⟩
  • Konrad Hinsen. The long road from ideas to bits and back: a traveller’s guide to verifiable computational research. 2nd Meeting on Testing and Verification for Computational Science, Mar 2017, Cambridge, United Kingdom. ⟨hal-02999210⟩
  • Konrad Hinsen. La reproductibilité des calculs numériques en HPC : problèmes et solutions existantes. Journée MaDICS-ReproVirtuFlow 2017, Dec 2017, Gif-sur-Yvette, France. ⟨hal-03010231⟩
  • Konrad Hinsen, Nicolas P. Rougier. ReScience. Open science, transparence et évaluation. Perspectives et enjeux pour les chercheurs, URFIST Bordeaux, Apr 2017, Bordeaux, France. ⟨hal-01573262⟩
  • Konrad Hinsen. Séminaire invité : Leibniz: A Digital Scientific Notation. Séminaire IRILL, Nov 2016, Paris, France. ⟨hal-02999103⟩
  • Konrad Hinsen, Nicolas P. Rougier. ReScience. Retour d’expéRiences sur la Recherche Reproductible, Konrad HINSEN, Andrew DAVISON, Christophe POUZAT, Dec 2015, Orléans, France. ⟨hal-01237835⟩
  • Alexandre Giuliani, Alexandre R. Milosavljević, Konrad Hinsen, Francis Canon, Christophe Nicolas, et al.. Ionization energy of gas phase protein cations and its dependence on charge state_and structure. Synchrotron SOLEIL Users Meeting, Jan 2013, Orsay, France. ⟨hal-01573564⟩
  • Konrad Hinsen. A data and code model for reproducible research and executable papers. International Conference on Computational Science, Jun 2011, Singapour, Singapore. pp.579, ⟨10.1016/j.procs.2011.04.061⟩. ⟨hal-00626032⟩

Ouvrage (y compris édition critique et traduction)3 documents

  • Konrad Hinsen. Computation in Science (Second Edition). IOP Publishing, 2020, 978-0-7503-3285-9. ⟨10.1088/978-0-7503-3287-3⟩. ⟨hal-02980483⟩
  • Konrad Hinsen. Computation in Science. IOP Publishing, 2015. ⟨hal-02159886⟩
  • Konrad Hinsen. Effektive elektrostatische Eigenschaften von Suspensionen. B.U. Felderhof; P. Grosse; A. Stahl. Verlag der Augustinus-Buchhandlung, 1992, Aachener Beiträge zur Physik der kondensierten Materie, 3-86073-050-9. ⟨hal-02171820⟩

Chapitre d'ouvrage3 documents

  • Konrad Hinsen. Problem-Specific Analysis of Molecular Dynamics Trajectories for Biomolecules. Justin Kitzes; Daniel Turek; Fatma Deniz. The Practice of Reproducible Research : Case Studies and Lessons from the Data-Intensive Sciences, University of California Press, pp.277-284, 2017, 978-0520294752. ⟨10.1525/9780520967779-033⟩. ⟨hal-02071690⟩
  • Konrad Hinsen, Edward Beaumont, Bertrand Fournier, Jean-Jacques Lacapère. From electron microscopy maps to atomic structures using normal mode-based fitting. Lacapère Jean-Jacques. Membrane Protein Structure Determination. (Methods and Protocols). isbn: 978-1-60761-762-4, 654, Springer - Humana Press, pp.237-258, 2010, Methods in Molecular Biology, 978-1-60761-761-7. ⟨10.1007/978-1-60761-762-4_13⟩. ⟨hal-00610003⟩
  • Konrad Hinsen. Normal mode theory and harmonic potential approximations. Qiang Cui; Ivet Bahar. Normal Mode Analysis, chapter 1, pp.1-16, 2005, Normal Mode Analysis : Theory and Applications to Biological and Chemical Systems, 9780429146220 (ebook). ⟨10.1201/9781420035070-7⟩. ⟨hal-02159881⟩

Autre publication4 documents


Pré-publication, Document de travail6 documents

  • Roberto Di Cosmo, Sabrina Granger, Konrad Hinsen, Nicolas Jullien, Daniel Le Berre, et al.. CODE beyond FAIR. 2025. ⟨hal-04930405⟩
  • Konrad Hinsen. Science in the digital era. 2024. ⟨hal-04762424⟩
  • Konrad Hinsen. Science in the digital era. 2023. ⟨hal-04199204⟩
  • Konrad Hinsen. Establishing trust in automated reasoning. 2023. ⟨hal-04190232⟩
  • Konrad Hinsen. Science in the digital era. 2022. ⟨hal-03807734⟩
  • Raphaëlle Krummeich, Sébastien Rey-Coyrehourcq, Hugues Pecout, Konrad Hinsen, Pierre Poulain, et al.. Le notebook. Une forme intelligible du numérique ? Un objet écosophique ?. 2022. ⟨halshs-04019870⟩

Rapport4 documents

  • Céline Acary-Robert, Emmanuel Agullo, Benjamin Arrondeau, Lars Bilke, Dylan Bissuel, et al.. Guix-HPC Activity Report 2023-2024. Inria Bordeaux - Sud Ouest. 2025, pp.1-36. ⟨hal-04942752⟩
  • Céline Acary-Robert, Emmanuel Agullo, Ludovic Courtès, Marek Felšöci, Konrad Hinsen, et al.. Guix-HPC Activity Report 2022–2023. Inria Bordeaux - Sud Ouest. 2024, pp.1-32. ⟨hal-04500140⟩
  • Pierre-Antoine Bouttier, Ludovic Courtès, Yann Dupont, Marek Felšöci, Felix Gruber, et al.. Guix-HPC Activity Report 2020-2021. [Technical Report] Inria Bordeaux - Sud-Ouest; Université Grenoble - Alpes; Université Paris. 2022. ⟨hal-03565692⟩
  • Ludovic Courtès, Paul Garlick, Konrad Hinsen, Pjotr Prins, Ricardo Wurmus. Guix-HPC Activity Report 2018–2019. [Technical Report] Inria Bordeaux Sud-Ouest; Tourbillion Technology; Synchrotron SOLEIL; Health Science Center; Max Delbrück Center for Molecular Medicine. 2020. ⟨hal-02485338⟩

Documents récupérés de l'archive ouverte HAL logo

 

HAMACEK Josef

email : josef.hamacek[remplacer_par_at]cnrs-orleans.fr

Phone : +33 2.38.25.55.82

Professor, “Molecular assemblies and complex systems” Team co-leader and scientific responsible of the optical spectroscopy facility


69 documents

Article dans une revue47 documents

  • Josef Hamacek, Pierre Charbonnaz. Trinuclear europium complexes with a tripodal ligand: formation kinetics in acetonitrile. Reaction kinetics, mechanisms and catalysis, 2024, 137 (2), pp.657-671. ⟨10.1007/s11144-024-02602-4⟩. ⟨hal-04585981⟩
  • Josef Hamacek, Mourad Elhabiri, Boris Le Guennic, Abraham Shanzer, Anne‐marie Albrecht-Gary. Metal‐Mediated Interactions in Homo‐ and Heterobimetallic Edifices with Lanthanides: A Study in Solution. European Journal of Inorganic Chemistry, 2022, 2022 (26), ⟨10.1002/ejic.202200235⟩. ⟨hal-03767785⟩
  • Jing‐peng Sa, Laure Guénée, Prodipta Pal, Josef Hamacek. Lanthanide Podands with a Short Tripodal Ligand: The Missing Piece of Puzzle. European Journal of Inorganic Chemistry, 2021, 2021 (3), pp.276-282. ⟨10.1002/ejic.202000861⟩. ⟨hal-03624851⟩
  • Reine Nehmé, Rouba Nasreddine, Lucija Orlic, Chrystel Lopin-Bon, Josef Hamacek, et al.. Kinetic theory of hyaluronan cleavage by bovine testicular hyaluronidase in standard and crowded environments. Biochimica et Biophysica Acta (BBA) - General Subjects, 2021, 1865 (3), pp.129837. ⟨10.1016/j.bbagen.2020.129837⟩. ⟨hal-03481898⟩
  • Blanca López-Méndez, Bruno Baron, Chad Brautigam, Thomas Jowitt, Stefan Knauer, et al.. Reproducibility and accuracy of microscale thermophoresis in the NanoTemper Monolith: a multi laboratory benchmark study. European Biophysics Journal, 2021, 50 (3-4), pp.411-427. ⟨10.1007/s00249-021-01532-6⟩. ⟨hal-03481822⟩
  • Josef Hamacek, Jan Sokolov, Vladimír Šindelář. Bambusuril Macrocycles as Mediators of Supramolecular Interactions: Application to the Europium Cage Helicate. Chemistry - A European Journal, 2021, 27 (17), pp.5492-5497. ⟨10.1002/chem.202005140⟩. ⟨hal-03481799⟩
  • Marin Matić, Suman Saurabh, Josef Hamacek, Francesco Piazza. Crowding-Induced Uncompetitive Inhibition of Lactate Dehydrogenase: Role of Entropic Pushing. Journal of Physical Chemistry B, 2020, 124 (5), pp.727-734. ⟨10.1021/acs.jpcb.9b09596⟩. ⟨hal-02525055⟩
  • Rouba Nasreddine, Lucija Orlic, Ghassan Al Hamoui Dit Banni, Syntia Fayad, Axel Marchal, et al.. Polyethylene glycol crowding effect on hyaluronidase activity monitored by capillary electrophoresis. Analytical and Bioanalytical Chemistry, 2020, 412 (17), pp.4195-4207. ⟨10.1007/s00216-020-02659-9⟩. ⟨hal-02939523⟩
  • Josef Hamacek, Alexandra Vuillamy. Controlling the Structures of Lanthanide Complexes in Self-Assemblies with Tripodal Ligands. European Journal of Inorganic Chemistry, 2018, ⟨10.1002/ejic.201701075⟩. ⟨hal-01672645⟩
  • Josef Hamacek, Alexandra Vuillamy, Lisa Peterhans, Alexandre Homberg, Daniele Poggiali, et al.. Ln( iii ) complexes with triptycene based tripodal ligands: speciation and equilibria.. New Journal of Chemistry, 2018, 42 (10), pp.7803-7809. ⟨hal-01966142⟩
  • Josef Hamacek, Alexandra Vuillamy. Front Cover: Controlling the Structures of Lanthanide Complexes in Self-Assemblies with Tripodal Ligands (Eur. J. Inorg. Chem. 10/2018). European Journal of Inorganic Chemistry, 2018, 2018 (10), pp.1152-1152. ⟨hal-01966132⟩
  • Alexandra Vuillamy, Soumaila Zebret, Celine Besnard, Virginie Placide, Stéphane Petoud, et al.. Functionalized Triptycene-Derived Tripodal Ligands: Privileged Formation of Tetranuclear Cage Assemblies with Larger Ln(III). Inorganic Chemistry, 2017, 56 (5), pp.2742 - 2749. ⟨10.1021/acs.inorgchem.6b02900⟩. ⟨hal-01672644⟩
  • Badr El Aroussi, Josef Hamacek. Understanding the speciation of Ln( iii ) complexes with octadentate tripodal ligands. New Journal of Chemistry, 2017, 41 (11), pp.4390 - 4399. ⟨10.1039/C7NJ00088J⟩. ⟨hal-01672647⟩
  • Soumaila Zebret, Eliane Vögele, Céline Besnard, Josef Hamacek. Synthetic routes to large tripodal organic receptors and the structural characterisation of intermediates. Tetrahedron, 2016, 72 (7), pp.928 - 935. ⟨10.1016/j.tet.2015.12.048⟩. ⟨hal-01407873⟩
  • Soumaila Zebret, Eliane Vögele, Tomas Klumpler, Josef Hamacek. Designing Artificial 3D Helicates: Unprecedented Self-Assembly of Homo-octanuclear Tetrapods with Europium. Chemistry - A European Journal, 2015, 21 (18), pp.6695-6699. ⟨10.1002/chem.201500006⟩. ⟨hal-02072315⟩
  • Soumaila Zebret, Céline Besnard, Gérald Bernardinelli, Josef Hamacek. Thermodynamic Discrimination in the Formation of Tetranuclear Lanthanide Helicates. European Journal of Inorganic Chemistry, 2012, 2012 (14), pp.2409-2417. ⟨10.1002/ejic.201200004⟩. ⟨hal-03482309⟩
  • Josef Hamacek, Celine Besnard, Nathalie Mehanna, Jérôme Lacour. Tripodal europium complex with triangulenium dye: a model bifunctional metallo-organic system. Dalton Transactions, 2012, 41 (22), pp.6777-6782. ⟨10.1039/c2dt12332k⟩. ⟨hal-02122869⟩
  • Josef Hamacek, Daniele Poggiali, Soumaila Zebret, Badr El Aroussi, Markus Schneider, et al.. Building large supramolecular nanocapsules with europium cations. Chemical Communications, 2012, 48 (9), pp.1281-1283. ⟨10.1039/c2cc17322k⟩. ⟨hal-02122785⟩
  • Soumaila Zebret, Nathalie Dupont, Celine Besnard, Gérald Bernardinelli, Josef Hamacek. Lanthanide-mediated triangular cationic assemblies: structural and physico-chemical properties. Dalton Transactions, 2012, 41 (16), pp.4817. ⟨10.1039/c2dt12227h⟩. ⟨hal-02122895⟩
  • Soumaila Zebret, Celine Besnard, Josef Hamacek. Tris(6-carboxypyridine-2-carboxylato)terbium(III) 2.75-hydrate. Acta Crystallographica Section E : Structure Reports Online [2001-2014], 2011, 67 (7), pp.m968-m969. ⟨10.1107/S1600536811024135⟩. ⟨hal-02122765⟩
  • Josef Hamacek, Celine Besnard, Tiphaine Penhouet, Pierre-Yves Morgantini. Thermodynamics, Structure and Properties of Polynuclear Lanthanide Complexes with a Tripodal Ligand: Insight into their Self-Assembly. Chemistry - A European Journal, 2011, 17 (24), pp.6753-6764. ⟨10.1002/chem.201100173⟩. ⟨hal-02122756⟩
  • Soumaila Zebret, Elena Torres, Enzo Terreno, Laure Guénée, Carmine Senatore, et al.. Structure, stability and relaxivity of trinuclear triangular complexes. Dalton Transactions, 2011, 40 (16), pp.4284-4290. ⟨10.1039/c0dt01739f⟩. ⟨hal-02122739⟩
  • Badr El Aroussi, Laure Guénée, Prodipta Pal, Josef Hamacek. Lanthanide-Mediated Supramolecular Cages and Host–Guest Interactions. Inorganic Chemistry, 2011, 50 (17), pp.8588-8597. ⟨10.1021/ic201156q⟩. ⟨hal-02122768⟩
  • Hauke Schmidt, Luisa Reuter, Josef Hamacek, Oliver Wenger. Multistage Complexation of Fluoride Ions by a Fluorescent Triphenylamine Bearing Three Dimesitylboryl Groups: Controlling Intramolecular Charge Transfer. Journal of Organic Chemistry, 2011, 76 (21), pp.9081-9085. ⟨10.1021/jo2019152⟩. ⟨hal-02122777⟩
  • Badr El Aroussi, Soumaila Zebret, Céline Besnard, Philippe Perrottet, Josef Hamacek. Rational Design of a Ternary Supramolecular System: Self-Assembly of Pentanuclear Lanthanide Helicates. Journal of the American Chemical Society, 2011, 133 (28), pp.10764-10767. ⟨10.1021/ja204474v⟩. ⟨hal-02122228⟩
  • Badr El Aroussi, Nathalie Dupont, Gérald Bernardinelli, Josef Hamacek. Unsymmetrical Tripodal Ligand for Lanthanide Complexation: Structural, Thermodynamic, and Photophysical Studies. Inorganic Chemistry, 2010, 49 (2), pp.606-615. ⟨10.1021/ic901757u⟩. ⟨hal-02122750⟩
  • Josef Hamacek, Soumaila Zebret, Gérald Bernardinelli. Supramolecular structure of the polymeric Eu(III) complex with pyridine-2,6-dicarboxylic acid. Polyhedron, 2009, 28 (11), pp.2179-2182. ⟨10.1016/j.poly.2009.04.011⟩. ⟨hal-02122728⟩
  • Soumaila Zebret, Nathalie Dupont, Gérald Bernardinelli, Josef Hamacek. Self-Assembly of a Trinuclear Luminescent Europium Complex. Chemistry - A European Journal, 2009, 15 (14), pp.3355-3358. ⟨10.1002/chem.200802676⟩. ⟨hal-02122718⟩
  • Josef Hamacek. Unravelling self-assembly of lanthanide helicates: Switching from deduction to induction. Journal of Alloys and Compounds, 2008, 451 (1-2), pp.347-351. ⟨10.1016/j.jallcom.2007.04.196⟩. ⟨hal-02122692⟩
  • Natalia Dalla-Favera, Josef Hamacek, Michal Borkovec, Damien Jeannerat, Frédéric Gumy, et al.. Linear Polynuclear Helicates as a Link between Discrete Supramolecular Complexes and Programmed Infinite Polymetallic Chains. Chemistry - A European Journal, 2008, 14 (10), pp.2994-3005. ⟨10.1002/chem.200701465⟩. ⟨hal-02122703⟩
  • Josef Hamacek, Gérald Bernardinelli, Yaroslav Filinchuk. Tetrahedral Assembly with Lanthanides: Toward Discrete Polynuclear Complexes. European Journal of Inorganic Chemistry, 2008, 22, pp.3419-3422. ⟨10.1002/ejic.200800455⟩. ⟨hal-02122713⟩
  • Natalia Dalla-Favera, Josef Hamacek, Michal Borkovec, Damien Jeannerat, Gianfranco Ercolani, et al.. Tuneable Intramolecular Intermetallic Interactions as a New Tool for Programming Linear Heterometallic 4f−4f Complexes. Inorganic Chemistry, 2007, 46 (22), pp.9312-9322. ⟨10.1021/ic701308h⟩. ⟨hal-02122662⟩
  • Gianfranco Ercolani, Claude Piguet, Michal Borkovec, Josef Hamacek. Symmetry Numbers and Statistical Factors in Self-Assembly and Multivalency. Journal of Physical Chemistry B, 2007, 111 (42), pp.12195-12203. ⟨10.1021/jp0740705⟩. ⟨hal-02122669⟩
  • Markus Albrecht, Olga Osetska, Roland Fröhlich, Jean-Claude Bunzli, Annina Aebischer, et al.. Highly Efficient Near-IR Emitting Yb/Yb and Yb/Al Helicates. Journal of the American Chemical Society, 2007, 129 (46), pp.14178-14179. ⟨10.1021/ja0768688⟩. ⟨hal-02122681⟩
  • Josef Hamacek, Michal Borkovec, Claude Piguet. Simple thermodynamics for unravelling sophisticated self-assembly processes. Dalton Transactions, 2006, 12, pp.1473-1490. ⟨10.1039/b518461d⟩. ⟨hal-02122650⟩
  • Josef Hamacek, Claude Piguet. How to Adapt Scatchard Plot for Graphically Addressing Cooperativity in Multicomponent Self-Assemblies. Journal of Physical Chemistry B, 2006, 110 (15), pp.7783-7792. ⟨10.1021/jp056932c⟩. ⟨hal-02122656⟩
  • Josef Hamacek, Michal Borkovec, Claude Piguet. A Simple Thermodynamic Model for Quantitatively Addressing Cooperativity in Multicomponent Self-Assembly Processes—Part 2: Extension to Multimetallic Helicates Possessing Different Binding Sites. Chemistry - A European Journal, 2005, 11 (18), pp.5227-5237. ⟨10.1002/chem.200500289⟩. ⟨hal-02122627⟩
  • Kornelia Zeckert, Josef Hamacek, Jean-Michel Senegas, Natalia Dalla-Favera, Sébastien Floquet, et al.. Predictions, Synthetic Strategy, and Isolation of a Linear Tetrametallic Triple-Stranded Lanthanide Helicate. Angewandte Chemie International Edition, 2005, 44 (48), pp.7954-7958. ⟨10.1002/anie.200503040⟩. ⟨hal-02122645⟩
  • Josef Hamacek, Michal Borkovec, Claude Piguet. A Simple Thermodynamic Model for Quantitatively Addressing Cooperativity in Multicomponent Self-Assembly Processes—Part 1: Theoretical Concepts and Application to Monometallic Coordination Complexes and Bimetallic Helicates Possessing Identical Binding Sites. Chemistry - A European Journal, 2005, 11 (18), pp.5217-5226. ⟨10.1002/chem.200500290⟩. ⟨hal-02122633⟩
  • Mourad Elhabiri, Josef Hamacek, Nicolas Humbert, Jean-Claude Bunzli, Anne-Marie Albrecht-Gary. Proton-assisted dissociation of a triple-stranded dinuclear europium helicate. New Journal of Chemistry, 2004, 28 (9), pp.1096-1099. ⟨10.1039/B405934D⟩. ⟨hal-02122591⟩
  • Mourad Elhabiri, Josef Hamacek, Jean-Claude g. Bünzli, Anne-Marie Albrecht-Gary. Lanthanide Homobimetallic Triple-Stranded Helicates: Insight into the Self-Assembly Mechanism. European Journal of Inorganic Chemistry, 2004, 2004 (1), pp.51-62. ⟨10.1002/ejic.200300549⟩. ⟨hal-02122586⟩
  • Kornelia Zeckert, Josef Hamacek, Jean-Pierre Rivera, Sébastien Floquet, André Pinto, et al.. A Simple Thermodynamic Model for Rationalizing the Formation of Self-Assembled Multimetallic Edifices: Application to Triple-Stranded Helicates. Journal of the American Chemical Society, 2004, 126 (37), pp.11589-11601. ⟨10.1021/ja0483443⟩. ⟨hal-02122608⟩
  • Michal Borkovec, Claude Piguet, Josef Hamacek. Statistical mechanical approach to competitive binding of metal ions to multi-center receptors. Dalton Transactions, 2004, 24, pp.4096-4105. ⟨10.1039/b413603a⟩. ⟨hal-02122620⟩
  • J. Hamacek, Sylvie Blanc, M. Elhabiri, E. Leize, A. van Dorsselaer, et al.. Self-assembly mechanism of a bimetallic europium triple-stranded helicate. Journal of the American Chemical Society, 2003, 125 (6), pp.1541-1550. ⟨10.1021/ja028861q⟩. ⟨hal-01458133⟩
  • Josef Hamacek, J. Havel. Determination of platinum (II,IV) and palladium(II) as thiocyanate complexes by capillary zone electrophoresis analysis of carboplatin and similar drugs.. Journal of Chromatography A, 1999, 834 (1-2), pp.321-7. ⟨hal-02122578⟩
  • A. Revilla, J. Hamacek, P. Lubal, J. Havel. Determination of rimantadine in pharmaceutical preparations by capillary zone electrophoresis with indirect detection or after derivatization. Chromatographia, 1998, 47 (7-8), pp.433-439. ⟨10.1007/BF02466475⟩. ⟨hal-02122570⟩
  • Josef Hamacek, Josef Havel, Jandik Petr. Determination of Traces of Lead and Copper by Capillary Electrophoresis. Scr. Fac. Sci. Nat. Univ. Masaryk. Brun., 1996, 26 (1996), pp.55-64. ⟨hal-03527138⟩

Communication dans un congrès11 documents

  • Zahia Bouchelaghem, Rouba Nasreddine, Bérengère Claude, Claudia Bich, Josef Hamacek, et al.. Unveiling the dynamics of enzymatic activity in crowded environments: insights from hyaluronidase kinetics and interactions in extracellular matrix mimics. 34th International Symposium on Pharmaceutical and Biomedical Analysis, Sep 2024, Geneva, Switzerland. ⟨hal-04851046⟩
  • Josef Hamacek. Tetrahedral Cages with Lanthanides: Insight into Thermodynamics and Self-Assembly Mechanism. ISMEC 23, Jun 2023, Urbino, Italy. ⟨hal-04585986⟩
  • Josef Hamacek, Josipa Cecic Vidos, Anand Yethiraj, Francesco Piazza, Reine Nehme. Toward Understanding of the Extracellular Matrix Remodeling: Enzymatic Kinetics in Synthetic Crowded Mimics. Molecular Crowding Workshop, Jul 2022, Grenoble, France. ⟨hal-04585990⟩
  • Josef Hamacek, Edina Numanovic, Vincent Aucagne. Determination of Binding Affinities with Flow-Induced Dispersion Analysis: The Case of Synthetic Affibodies. NECTAR, annual meeting, Aug 2021, Lisbon, Portugal. ⟨hal-03482197⟩
  • Josipa Cecic Vidos, Reine Nehmé, Josef Hamacek. Mécanism of hyaluronidase inhibition in model artificial media and in the extracellular matrix. RTR MOTIVHEALHT MEETING, Jun 2021, Tours, France. ⟨hal-03602272⟩
  • Josef Hamacek. Speciation in PolynuclearAssemblies with Lanthanides: From Structural and Physico-Chemical Data to Thermodynamic Modeling. 1st European NECTAR Conference, Mar 2020, Belgrade, Serbia. ⟨hal-03608620⟩
  • Josef Hamacek. Speciation in Polynuclear Assemblies with Lanthanides: From Structural and Physico Chemical Data to Thermodynamic Modeling. NECTAR, first annual meeting, Mar 2020, Belgrade, Serbia. ⟨hal-03527136⟩
  • Josef Hamacek, V. Sindelar. Chiral Bambusuril Macrocycles as New Reagents for Tuning Coordination Complexes. 10th French-Czech “Vltava” Chemistry Meeting, Aug 2019, Prague, Czech Republic. ⟨hal-03034165⟩
  • Josef Hamacek, Francesco Piazza. Séminaire invité : Agents multi spécifiques pour l’immunothérapie et l’imagerie du cancer : in silico design, assemblage et test. Journée scientifique du réseau Oncologie 4.0, Apr 2018, Nantes, France. ⟨hal-03010420⟩
  • J. Hamacek, F. Piazza, C. Madeleine-Perdrillat, S. Magazù. Experimental Investigation of the Effect of Macromolecular Crowding on Protein Conformation. ARBRE-MOBIEU annual meeting, Mar 2018, Varsovie, Poland. ⟨hal-03034113⟩
  • Josef Hamacek. Self-assembled Lanthanide Complexes: Thermodynamic and Kinetic Aspects (Keynote lecture). International Symposium on Metal Complexes (ISMEC 2017), Jun 2017, Dijon, France. ⟨hal-03034123⟩

Poster9 documents

  • Josef Hamacek. Binding of Small Molecules and Metallic Complexes to DNA: A Methodological Approach. Annual meeting COST ACTION CA 18202, Feb 2024, Milazzo, Italy. ⟨hal-04585995⟩
  • Josef Hamacek, Josipa Cecic Vidos, Francesco Piazza, Marin Matić. Influence of Molecular Crowding on Enzymatic Activity and Self-assembly Processes. FrenchBIC annual meeting, Apr 2023, Brest (FR), France. ⟨hal-04585993⟩
  • Josef Hamacek, Chiraz Benabdesselam, Federico Perche. Synthesis and Characterization of Amphiphilic Fluorescent Molecules for Liposome Formulation and Imaging. SFNANO annual meeting, Dec 2021, Angers, France. ⟨hal-03482178⟩
  • Marin Matić, Josef Hamacek, Francesco Piazza. Study of Biocatalytic Systems in Crowded Environments: The Case of Lactate Dehydrogenase. Arbre-Mobieu annual meeting, Mar 2019, Zagreb, Croatia. ⟨hal-03527135⟩
  • L. Orlic, R. Nasreddine, G. Al Hamoui Dit-Banni, C. Lopin-Bon, J. Hamacek, et al.. Enzymatic activity in crowded media as investigated by capillary electrophoresis based assay. Application to hyaluronidase. 26th International Symposium on Electroseparation and Liquid Phase-Separation Techniques, Sep 2019, Toulouse, France. ⟨hal-03034183⟩
  • V. Beauvais, B. Khial, J. Hamacek. Design and Synthesis of New PolytopicLinkers for Bio-chemical Assemblies. 9th French-Czech Vltava Chemistry meeting, Aug 2018, Strasbourg, France. ⟨hal-03034204⟩
  • Josef Hamacek. Investigating metal-mediated systems in complex media. Frenchbic meeting 2017, Jun 2017, Toulouse, France. ⟨hal-03527137⟩
  • Josef Hamacek, Francesco Piazza. Investigating Reactivity and Interactions in Complex Media: Theoretical and Experimental Approaches. ARBRE-MOBIEU annual meeting, Mar 2017, Porto, Portugal. ⟨hal-03034217⟩
  • Alexandra Vuillamy, Josef Hamacek. Thermodynamics and Kinetics in Self-assembled Supramolecular Systems with Lanthanides. 42nd International Conference on Coordination Chemistry, Jul 2016, Brest, France. ⟨hal-03034235⟩

Chapitre d'ouvrage1 document

  • Josef Hamacek. Self-Assembly Principles of Helicates. Physicochemical Principles of Self‐Assembly Processes, John Wiley & Sons, Ltd, pp.91-123, 2013. ⟨hal-02122929⟩

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