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”

 

 

 

 



21 documents

Article dans une revue

  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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. 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⟩
  • G.R. Kneller. Simulations moléculaires et leur analyse. Journal de Physique IV Colloque, 2005, 130, pp.155-178. ⟨hal-00088724⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩