KNELLER Gérald

 

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

Phone : +33 2.38.25.78.42

Professor, Co-coordinator of the team “theoretical and computational biophysics”  and Co-coordinator of the thematic group “statistical and computational physics of biomolecular systems”

 


125 documents

Article dans une revue104 documents

  • Agathe Nidriche, Martine Moulin, Philippe 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. 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. Journal of Chemical Physics, 2022, 156 (2), pp.025102. ⟨10.1063/5.0077100⟩. ⟨hal-03523804⟩
  • Abir Hassani, Andreas Stadler, Gerald Kneller. Quasi-analytical resolution-correction of elastic neutron scattering from proteins. Journal of Chemical Physics, 2022, 157 (13), ⟨10.1063/5.0103960⟩. ⟨hal-04188415⟩
  • Gérald Kneller, Melek Saouessi. Mittag-leffler relaxation in the light of asymptotic analysis.. Acta Physica Polonica B, 2022, 53 (2). ⟨hal-03613283⟩
  • 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⟩
  • 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⟩
  • Melek Saouessi, Judith Peters, Gérald Kneller. Frequency domain modeling of quasielastic neutron scattering from hydrated protein powders: Application to free and inhibited human acetylcholinesterase. Journal of Chemical Physics, 2019, 151 (12), pp.125103. ⟨10.1063/1.5121703⟩. ⟨hal-02394152⟩
  • Gerald R. Kneller, Konrad Hinsen. Memory effects in a random walk description of protein structure ensembles. Journal of Chemical Physics, 2019, 150 (6), pp.064911. ⟨10.1063/1.5054887⟩. ⟨hal-02117662⟩
  • Melek Saouessi, Judith Peters, Gerald R Kneller. Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding. Journal of Chemical Physics, 2019, 150 (16), pp.161104. ⟨10.1063/1.5094625⟩. ⟨hal-02156638⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • Gerald R. Kneller. Asymptotic neutron scattering laws for anomalously diffusing quantum particles. Journal of Chemical Physics, 2016, 145 (4), pp.044103. ⟨10.1063/1.4959124⟩. ⟨hal-01407912⟩
  • Konrad Hinsen, Gérald Kneller. Communication: A multiscale Bayesian inference approach to analyzing subdiffusion in particle trajectories. Journal of Chemical Physics, 2016, 145 (15), pp.151101-151106. ⟨10.1063/1.4965881⟩. ⟨hal-02154066⟩
  • Sławomir Stachura, Gerald Kneller. Communication: Probing anomalous diffusion in frequency space. 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⟩
  • 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⟩
  • 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 R. Kneller. Communication: A scaling approach to anomalous diffusion. Journal of Chemical Physics, 2014, 141 (4), pp.041105. ⟨10.1063/1.4891357⟩. ⟨hal-01179255⟩
  • 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⟩
  • Konrad Hinsen, Shuangwei Hu, Gerald R. Kneller, Antti J. Niemi. A comparison of reduced coordinate sets for describing protein structure. 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. 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. Journal of Chemical Physics, 2013, 139 (16), pp.165102. ⟨10.1063/1.4825199⟩. ⟨hal-01582670⟩
  • Gerald R Kneller, Guillaume Chevrot. Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities.. Journal of Chemical Physics, 2012, 137 (22), pp.225101. ⟨10.1063/1.4769782⟩. ⟨hal-00817098⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • Gerald R Kneller, Konrad Hinsen, Paolo Calligari. Communication: a minimal model for the diffusion-relaxation backbone dynamics of proteins.. Journal of Chemical Physics, 2012, 136 (19), pp.191101. ⟨10.1063/1.4718380⟩. ⟨hal-00726225⟩
  • Gerald R. Kneller. Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem. Journal of Chemical Physics, 2011, 134 (22), pp.Article Number: 224106. ⟨10.1063/1.3598483⟩. ⟨hal-00614940⟩
  • G.R. Kneller, K. Baczynski, M. Pasenkiewicz-Gierula. Communication: consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results. Journal of Chemical Physics, 2011, 135 (14), pp.141105. ⟨10.1063/1.3651800⟩. ⟨hal-00720633⟩
  • 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⟩
  • 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⟩
  • 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.. Journal of Chemical Physics, 2011, 135 (8), pp.084110. ⟨10.1063/1.3626275⟩. ⟨hal-00720598⟩
  • 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.. 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⟩
  • 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⟩
  • Denis Horváth, Gerald R. Kneller. A least-constraint principle for population dynamics and reaction kinetics: Modeling entropy-controlled chemical hypercycles. 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⟩
  • Gerald R. Kneller, Konrad Hinsen. Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study. Journal of Chemical Physics, 2009, 131 (4), pp.045104. ⟨10.1063/1.3170941⟩. ⟨hal-00522467⟩
  • 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⟩
  • 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, 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⟩
  • Vania Calandrini, Daniel Abergel, Gerald R. Kneller. Protein dynamics from a NMR perspective: networks of coupled rotators and fractional brownian dynamics. Journal of Chemical Physics, 2008, 128 (14), pp.145102. ⟨10.1063/1.2894844⟩. ⟨hal-00283232⟩
  • Gerald R. Kneller. Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures. Journal of Chemical Physics, 2008, 128 (19), pp.194101. ⟨10.1063/1.2902290⟩. ⟨hal-01378837⟩
  • Vania Calandrini, Gerald R. Kneller. Influence of pressure on the low and fast fractional relaxation dynamics in lysozyme: a simulation study. Journal of Chemical Physics, 2008, 128 (6), pp.065102. ⟨10.1063/1.2828769⟩. ⟨hal-00283234⟩
  • 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. 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. Journal of Chemical Physics, 2007, 126, 125107 (2007) (8 p.). ⟨10.1063/1.2711207⟩. ⟨hal-00159577⟩
  • Gérald Kneller. Hamiltonian formalism for semiflexible molecules in Cartesian coordinates.. Journal of Chemical Physics, 2006, 125, 114107 (10 p.). ⟨10.1063/1.2220037⟩. ⟨hal-00110254⟩
  • 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. Journal of Chemical Physics, 2006, 125 (23), 236102 (2006) (2 p.). ⟨10.1063/1.2403877⟩. ⟨hal-00166737⟩
  • 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⟩
  • 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. Simulations moléculaires et leur analyse. Journal de Physique IV Proceedings, 2005, 130, pp.155-178. ⟨hal-00088724⟩
  • 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. 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⟩
  • Gerald Kneller, Konrad Hinsen. Fractional Brownian dynamics in proteins. 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. Journal of Chemical Physics, 2004, 120, pp.1667-1669. ⟨hal-00113062⟩
  • B. Brutovsky, T. Mülders, G.R. Kneller. Accelerating molecular dynamics simulations by linear prediction of time series. 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⟩
  • G. Kneller, Konrad Hinsen, G. Sutmann. Mass and size effects on the memory function of tracer particles. Journal of Chemical Physics, 2003, 118 (12), pp.5283-5286. ⟨10.1063/1.1562620⟩. ⟨hal-02154086⟩
  • 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⟩
  • 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⟩
  • G. Kneller, Konrad Hinsen. Computing memory functions from molecular dynamics simulations. Journal of Chemical Physics, 2001, 115 (24), pp.11097-11105. ⟨10.1063/1.1421361⟩. ⟨hal-02155436⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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.. 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. Journal of Chemical Physics, 1999, 111 (24), pp.10766-10769. ⟨10.1063/1.480441⟩. ⟨hal-02155539⟩
  • G. Kneller, T. Mülders. Comment on “Atomic stress isobaric scaling for systems subjected to holonomic constraints” [J. Chem. Phys. 106 , 195 (1997)]. Journal of Chemical Physics, 1998, 109 (15), pp.6508-6509. ⟨10.1063/1.477189⟩. ⟨hal-02155576⟩
  • 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⟩
  • 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. Journal of Chemical Physics, 1998, 109 (7), pp.2883-2894. ⟨10.1063/1.476879⟩. ⟨hal-02155566⟩
  • 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⟩
  • 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⟩
  • G.R. Kneller. Inelastic neutron scattering from classical systems. Molecular Physics, 1994, 83 (1), pp.63-87. ⟨10.1080/00268979400101081⟩. ⟨hal-02155937⟩
  • 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⟩
  • A. Dianoux, G. Kneller, J. Sauvajol, J. Smith. Dynamics of sodium‐doped polyacetylene. Journal of Chemical Physics, 1994, 101 (1), pp.634-644. ⟨10.1063/1.468119⟩. ⟨hal-02155946⟩
  • 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⟩
  • 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⟩
  • 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. 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. 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 : 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. 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. Séminaire invité : Protein Energy Landscapes seen by Neutron Scattering. Physics Colloquium Université du Luxembourg, Apr 2019, Luxembourg, Luxembourg. ⟨hal-02999088⟩
  • 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. 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. 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. 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. 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 : 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. 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. 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. Anomalous quantum diffusion of hydrogen atoms in proteins. 30th Smoluchowski symposium, Sep 2017, Cracovie, Poland. ⟨hal-02999192⟩
  • 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. Probing protein energy landscapes by quasielastic neutron scattering. German Neutron Scattering Conference, Sep 2016, Kiel, Germany. ⟨hal-03010119⟩
  • 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⟩
  • 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⟩

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


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