KNELLER Gérald

 

email : gerald.kneller@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”

 



96 documents

Article dans une revue

  • Gerald R. Kneller, Konrad Hinsen. Memory effects in a random walk description of protein structure ensembles. Journal of Chemical Physics, American Institute of Physics, 2019, 150 (6), pp.064911. ⟨10.1063/1.5054887⟩. ⟨hal-02117662⟩
  • Melek Saouessi, Judith Peters, Gerald Kneller. Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding. Journal of Chemical Physics, American Institute of Physics, 2019, 150 (16), pp.161104. ⟨10.1063/1.5094625⟩. ⟨hal-02156638⟩
  • 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 , National Academy of Sciences, 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, Jagellonian University, Cracow, 2018, 49 (5), pp.893. ⟨hal-01966150⟩
  • 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, International Union of Crystallography, 2018, 74 (12), pp.1129-1168. ⟨10.1107/S2059798318017503⟩. ⟨hal-01990351⟩
  • Gerald Kneller. Franck–Condon picture of incoherent neutron scattering. Proceedings of the National Academy of Sciences of the United States of America , National Academy of Sciences, 2018, 115 (38), pp.9450-9455. ⟨hal-01966151⟩
  • Gerald Kneller. General framework for constraints in molecular dynamics simulations. Molecular Physics, Taylor & Francis, 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. Journal of Chemical Physics, American Institute of Physics, 2016, 145 (15), pp.151101. ⟨10.1063/1.4965881⟩. ⟨hal-02154066⟩
  • Gerald R. Kneller. Asymptotic neutron scattering laws for anomalously diffusing quantum particles. Journal of Chemical Physics, American Institute of 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, Jagellonian University, Cracow, 2015, 46 (6), pp.1167. ⟨10.5506/APhysPolB.46.1167⟩. ⟨hal-02072278⟩
  • Sławomir Stachura, Gerald Kneller. Communication: Probing anomalous diffusion in frequency space. Journal of Chemical Physics, American Institute of 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, American Chemical Society, 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: Biological Crystallography, International Union of Crystallography, 2015, 71 (7), pp.1411-1422. ⟨10.1107/s1399004715007191⟩. ⟨hal-02072279⟩
  • 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, Taylor & Francis, 2014, 40 (1-3), pp.245-250. ⟨10.1080/08927022.2013.840902⟩. ⟨hal-01180893⟩
  • Gerald R. Kneller. Communication: A scaling approach to anomalous diffusion. Journal of Chemical Physics, American Institute of Physics, 2014, 141 (4), pp.041105. ⟨10.1063/1.4891357⟩. ⟨hal-01179255⟩
  • Judith Peters, Gerald 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, American Institute of Physics, 2013, 139 (16), pp.165102. ⟨10.1063/1.4825199⟩. ⟨hal-01582670⟩
  • Konrad Hinsen, Shuangwei Hu, Gerald R. Kneller, Antti J. Niemi. A comparison of reduced coordinate sets for describing protein structure. Journal of Chemical Physics, American Institute of 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, American Institute of Physics, 2013, 139 (15), pp.154110. ⟨10.1063/1.4823996⟩. ⟨hal-02070748⟩
  • 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, Biophysical Society, 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, Wiley, 2012, 33 (25), pp.2043-2048. ⟨10.1002/jcc.23035⟩. ⟨hal-00721865⟩
  • Gerald R Kneller, Guillaume Chevrot. Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities.. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (22), pp.225101. ⟨10.1063/1.4769782⟩. ⟨hal-00817098⟩
  • Gerald R Kneller, Konrad Hinsen, Paolo Calligari. Communication: a minimal model for the diffusion-relaxation backbone dynamics of proteins.. Journal of Chemical Physics, American Institute of Physics, 2012, 136 (19), pp.191101. ⟨10.1063/1.4718380⟩. ⟨hal-00726225⟩
  • P.A. Calligari, G.R. Kneller. ScrewFit: combining localization and description of protein secondary structure. Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2012, 68, pp.1690-1693. ⟨hal-00751382⟩
  • 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⟩
  • 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, Wiley, 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, American Institute of Physics, 2011, 135 (8), pp.084110. ⟨10.1063/1.3626275⟩. ⟨hal-00720598⟩
  • Gerald R. Kneller. Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem. Journal of Chemical Physics, American Institute of 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, American Institute of 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, American Chemical Society, 2011, 115 ((43)), pp.12370-9. ⟨10.1021/jp205380f⟩. ⟨hal-00688787⟩
  • Gerald R. Kneller, Vania Calandrini. Self-similar dynamics of proteins under hydrostatic pressure-Computer simulations and experiments. Biochimica et Biophysica Acta Proteins and Proteomics, Elsevier, 2010, 1804 (1), pp.56-62. ⟨10.1016/j.bbapap.2009.05.007⟩. ⟨hal-00529350⟩
  • 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, American Institute of Physics, 2010, 133 (14), pp.145101. ⟨10.1063/1.3486195⟩. ⟨hal-00593171⟩
  • 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, Taylor & Francis: STM, Behavioural Science and Public Health Titles, 2009, 22 (5), pp.39-41. ⟨10.1080/08940880903256866⟩. ⟨hal-00522408⟩
  • 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, Elsevier, 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, American Institute of 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. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (17), pp.171101. ⟨10.1063/1.3253688⟩. ⟨hal-00522464⟩
  • 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, 2008, 5 (3), pp.189-195. ⟨10.1134/S1547477108030114⟩. ⟨hal-00518138⟩
  • Konrad Hinsen, Gérald Kneller. Solvent effects in the slow dynamics of proteins. Proteins - Structure, Function and Bioinformatics, Wiley, 2008, 70 (4), pp.1235-1242. ⟨10.1002/prot.21655⟩. ⟨hal-00176279⟩
  • K. Wood, S. Grudinin, B. Kessler, M. Weik, M. Johnson, et al.. Dynamical heterogeneity of specific amino acids in bacteriorhodopsin. Journal of Molecular Biology, Elsevier, 2008, 380 (3), pp.581-591. ⟨10.1016/j.jmb.2008.04.077⟩. ⟨hal-00518913⟩
  • 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, American Institute of Physics, 2008, 128 (14), pp.145102. ⟨10.1063/1.2894844⟩. ⟨hal-00283232⟩
  • 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, American Institute of Physics, 2008, 128 (6), pp.065102. ⟨10.1063/1.2828769⟩. ⟨hal-00283234⟩
  • Gerald R. Kneller. Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures. Journal of Chemical Physics, American Institute of Physics, 2008, 128 (19), pp.194101. ⟨10.1063/1.2902290⟩. ⟨hal-01378837⟩
  • 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, Elsevier, 2008, 345 (2-3), pp.289-297. ⟨10.1016/j.chemphys.2007.07.018⟩. ⟨hal-00408024⟩
  • Gerald Kneller. Projection formalism for constrained dynamical systems: From Newtonian to Hamiltonian mechanics. Journal of Chemical Physics, American Institute of 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, American Institute of 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, Elsevier, 2006, 352, pp.4417-4423. ⟨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. Journal of Chemical Physics, American Institute of Physics, 2006, 125 (23), 236102 (2006) (2 p.). ⟨10.1063/1.2403877⟩. ⟨hal-00166737⟩
  • Gérald Kneller. Hamiltonian formalism for semiflexible molecules in Cartesian coordinates.. Journal of Chemical Physics, American Institute of 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: Biological Crystallography, International Union of Crystallography, 2006, 62, pp.302-311. ⟨10.1107/S0907444905042654⟩. ⟨hal-00088869⟩
  • G.R. Kneller. Simulations moléculaires et leur analyse. Journal de Physique IV Colloque, 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, Royal Society of Chemistry, 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, Elsevier, 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, Wiley, 2005, 26, pp.1660-1662. ⟨hal-00088606⟩
  • Gerald Kneller, Konrad Hinsen. Fractional Brownian dynamics in proteins. Journal of Chemical Physics, American Institute of 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, American Institute of Physics, 2004, 120, pp.1667-1669. ⟨hal-00113062⟩
  • 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, Wiley, 2003, 24 (5), pp.657-667. ⟨10.1002/jcc.10243⟩. ⟨hal-02154080⟩
  • B. Brutovsky, T. Mülders, G.R. Kneller. Accelerating molecular dynamics simulations by linear prediction of time series. Journal of Chemical Physics, American Institute of Physics, 2003, 118, pp.6179-6187. ⟨hal-00087705⟩
  • G. Kneller, Konrad Hinsen, G. Sutmann. Mass and size effects on the memory function of tracer particles. Journal of Chemical Physics, American Institute of 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, Elsevier, 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 , American Physical Society (APS), 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, American Institute of 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, Taylor & Francis, 2000, 23 (4-5), pp.275-292. ⟨10.1080/08927020008025373⟩. ⟨hal-02155531⟩
  • D. Viduna, Konrad Hinsen, G. Kneller. Influence of molecular flexibility on DNA radiosensitivity: a simulation study. Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 2000, 62 (3 Pt B), pp.3986-3990. ⟨10.1103/PhysRevE.62.3986⟩. ⟨hal-02155461⟩
  • M. Jardat, O. Bernard, C. Treiner, G. Kneller, P. Turq. Dynamical properties of electrolyte solutions from Brownian dynamics simulations. Journal de Physique 4, EDP Sciences, 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, Elsevier, 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, Elsevier, 2000, 261 (1-2), pp.1-24. ⟨10.1016/S0301-0104(00)00223-8⟩. ⟨hal-02155466⟩
  • Konrad Hinsen, Andrei-Jose Petrescu, Serge Dellerue, Marie-Claire Bellissent-Funel, Gérald Kneller. Harmonicity in slow protein dynamics. Chemical Physics, Elsevier, 2000, 261 (1-2), pp.25-37. ⟨10.1016/S0301-0104(00)00222-6⟩. ⟨hal-02155521⟩
  • Konrad Hinsen, Gérald Kneller. A simplified force field for describing vibrational protein dynamics over the whole frequency range. Journal of Chemical Physics, American Institute of Physics, 1999, 111 (24), pp.10766-10769. ⟨10.1063/1.480441⟩. ⟨hal-02155539⟩
  • Marie Jardat, Olivier Bernard, Pierre Turq, Gerald R. Kneller. Transport coefficients of electrolyte solutions from smart brownian dynamics simulations.. Journal of Chemical Physics, American Institute of Physics, 1999, 110, pp.7993-7999. ⟨hal-00164882⟩
  • T. Mülders, S. Toxvaerd, G. Kneller. Efficient stress relaxation in molecular dynamics simulations of semiflexible n -alkanes. Physical Review E , American Physical Society (APS), 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, American Institute of Physics, 1998, 109 (7), pp.2883-2894. ⟨10.1063/1.476879⟩. ⟨hal-02155566⟩
  • 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, American Institute of 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 , American Physical Society (APS), 1997, 54 (6), pp.6825-6837. ⟨10.1103/PhysRevE.54.6825⟩. ⟨hal-02155694⟩
  • Gérald Kneller, Konrad Hinsen. Sedimentation of Clusters of Spheres II. Constrained systems. Journal of Molecular Modeling, Springer Verlag (Germany), 1996, 2 (9), pp.239-250. ⟨10.1007/s0089460020239⟩. ⟨hal-02155702⟩
  • Konrad Hinsen, Gérald Kneller. Sedimentation of Clusters of Spheres. I. Unconstrained. Journal of Molecular Modeling, Springer Verlag (Germany), 1996, 2 (9), pp.227-238. ⟨10.1007/s0089460020227⟩. ⟨hal-02155706⟩
  • Konrad Hinsen, Gérald Kneller. Influence of constraints on the dynamics of polypeptide chains.. Physical Review E , American Physical Society (APS), 1995, 52 (6), pp.6868-6874. ⟨10.1103/PhysRevE.52.6868⟩. ⟨hal-02155715⟩
  • 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, Elsevier, 1995, 91 (1-3), pp.191-214. ⟨10.1016/0010-4655(95)00048-K⟩. ⟨hal-02155711⟩
  • G.R. Kneller. Inelastic neutron scattering from classical systems. Molecular Physics, Taylor & Francis, 1994, 83 (1), pp.63-87. ⟨10.1080/00268979400101081⟩. ⟨hal-02155937⟩
  • Gérald Kneller, Konrad Hinsen. Generalized Euler equations for linked rigid bodies.. Physical Review E , American Physical Society (APS), 1994, 50 (2), pp.1559-1564. ⟨10.1103/PhysRevE.50.1559⟩. ⟨hal-02155721⟩
  • Gérald Kneller, Jeremy Smith. Liquid-like Side-chain Dynamics in Myoglobin. Journal of Molecular Biology, Elsevier, 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, American Institute of 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, Taylor & Francis, 1993, 10 (2-6), pp.363-375. ⟨10.1080/08927029308022173⟩. ⟨hal-02155958⟩
  • Sylvie Furois-Corbin, Jeremy Smith, Gerald Kneller. Picosecond timescale rigid-helix and side-chain motions in deoxymyoglobin. Proteins: Structure, Function, and Genetics, Wiley, 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, American Institute of 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, American Institute of Physics, 1992, 97 (12), pp.8864-8879. ⟨10.1063/1.463361⟩. ⟨hal-02156042⟩
  • Gr Kneller, Gérald Kneller. Quaternions as a tool for the analysis of molecular systems. Journal de Chimie Physique et de Physico-Chimie Biologique, EDP Sciences, 1991, 88, pp.2709-2715. ⟨10.1051/jcp/1991882709⟩. ⟨hal-02156142⟩
  • 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, EDP Sciences, 1991, 88, pp.2587-2596. ⟨10.1051/jcp/1991882587⟩. ⟨hal-02156196⟩
  • Gerald Kneller, Alfons Geiger. Molecular-dynamics studies and neutron-scattering experiments on methylene chloride. II. Dynamics. Molecular Physics, Taylor & Francis, 1990, 70 (3), pp.465-483. ⟨10.1080/00268979000101131⟩. ⟨hal-02156214⟩
  • Gerald Kneller. Superposition of Molecular Structures using Quaternions. Molecular Simulation, Taylor & Francis, 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, American Chemical Society (ACS), 1990, 94 (20), pp.7949-7956. ⟨10.1021/j100383a037⟩. ⟨hal-02156207⟩
  • Gerald Kneller, Alfons Geiger. Molecular dynamics studies and neutron scattering experiments on methylene chloride. I. Structure. Molecular Physics, Taylor & Francis, 1989, 68 (2), pp.487-498. ⟨10.1080/00268978900102311⟩. ⟨hal-02156230⟩
  • Gerald Kneller, Alfons Geiger. A Method to Calculate the g-Coefficients of the Molecular Pair Correlation Function from Molecular Dynamics Simulations. Molecular Simulation, Taylor & Francis, 1989, 3 (5-6), pp.283-300. ⟨10.1080/08927028908031381⟩. ⟨hal-02156222⟩
  • Gerald Kneller, U.M. Titulaer. Boundary layer effects on the rate of diffusion-controlled reactions. Physica A: Statistical Mechanics and its Applications, Elsevier, 1985, 129 (3), pp.514-534. ⟨10.1016/0378-4371(85)90183-9⟩. ⟨hal-02156241⟩
  • Gerald Kneller, U.M. Titulaer. The covariant form of the Klein-Kramers equation and the associated moment equations. Physica A: Statistical Mechanics and its Applications, Elsevier, 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, Elsevier, 1983, 217 (1-2), pp.217-223. ⟨10.1016/0167-5087(83)90137-0⟩. ⟨hal-02156250⟩

Chapitre d'ouvrage

  • 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⟩