Gerald Kneller

125

Documents

Publications

	Impact of Isotopic Exchange on Hydrated Protein Dynamics Revealed by Polarized Neutron Scattering Agathe Nidriche , Martine Moulin , Philippe Oger , J. Ross Stewart , Lucile Mangin-Thro PRX Life, 2024, 2 (1), pp.013005. ⟨10.1103/prxlife.2.013005⟩ Article dans une revue hal-04481004v1
	Signature of functional enzyme dynamics in quasielastic neutron scattering spectra: The case of phosphoglycerate kinase Abir Hassani , Luman Haris , Markus Appel , Tilo Seydel , Andreas Stadler Journal of Chemical Physics, 2023, 159 (14), ⟨10.1063/5.0166124⟩ Article dans une revue hal-04383690v1
	Quasi-analytical resolution-correction of elastic neutron scattering from proteins Abir Hassani , Andreas Stadler , Gerald Kneller Journal of Chemical Physics, 2022, 157 (13), ⟨10.1063/5.0103960⟩ Article dans une revue hal-04188415v1
	Uncovering the Dynamics of Confined Water Using Neutron Scattering: Perspectives Heloisa Bordallo , Gérald Kneller Frontiers in Physics, 2022, 10, ⟨10.3389/fphy.2022.951028⟩ Article dans une revue hal-03927973v1
	Mittag-leffler relaxation in the light of asymptotic analysis. Gérald Kneller , Melek Saouessi Acta Physica Polonica B, 2022, 53 (2) Article dans une revue hal-03613283v1
	Multiscale relaxation dynamics and diffusion of myelin basic protein in solution studied by quasielastic neutron scattering Abir Hassani , Luman Haris , Markus Appel , Tilo Seydel , Andreas Stadler Journal of Chemical Physics, 2022, 156 (2), pp.025102. ⟨10.1063/5.0077100⟩ Article dans une revue hal-03523804v1
	Assessing Diffusion Relaxation of Interlayer Water in Clay Minerals Using a Minimalist Three-Parameter Model Martin Petersen , Nathan Vernet , Will Gates , Félix Villacorta , Seiko Ohira-Kawamura Journal of Physical Chemistry C, 2021, 125 (27), pp.15085-15093. ⟨10.1021/acs.jpcc.1c04322⟩ Article dans une revue hal-03335655v1
	Weak self-similarity of the Mittag–Leffler relaxation function Gérald Kneller , Melek Saouessi Journal of Physics A: Mathematical and Theoretical, 2020, 53 (20), pp.20LT01. ⟨10.1088/1751-8121/ab83c8⟩ Article dans une revue hal-02935410v1
	Reply to Doster: Franck–Condon and Van Hove formulation of quasielastic neutron scattering from complex systems Gérald Kneller Proceedings of the National Academy of Sciences of the United States of America, 2019, 116 (18), pp.8651-8652. ⟨10.1073/pnas.1901851116⟩ Article dans une revue hal-02154052v1
	Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding Melek Saouessi , Judith Peters , Gerald R Kneller Journal of Chemical Physics, 2019, 150 (16), pp.161104. ⟨10.1063/1.5094625⟩ Article dans une revue hal-02156638v1
	Memory effects in a random walk description of protein structure ensembles Gerald R. Kneller , Konrad Hinsen Journal of Chemical Physics, 2019, 150 (6), pp.064911. ⟨10.1063/1.5054887⟩ Article dans une revue hal-02117662v1
	Frequency domain modeling of quasielastic neutron scattering from hydrated protein powders: Application to free and inhibited human acetylcholinesterase Melek Saouessi , Judith Peters , Gérald Kneller Journal of Chemical Physics, 2019, 151 (12), pp.125103. ⟨10.1063/1.5121703⟩ Article dans une revue hal-02394152v1
	Model-free Approach to Quasielastic Neutron Scattering from Anomalously Diffusing Quantum Particles G. Kneller Acta Physica Polonica B, 2018, 49 (5), pp.893 Article dans une revue hal-01966150v1
	Franck–Condon picture of incoherent neutron scattering Gerald Kneller Proceedings of the National Academy of Sciences of the United States of America, 2018, 115 (38), pp.9450-9455 Article dans une revue hal-01966151v1
	Neutron scattering in the biological sciences: progress and prospects Rana Ashkar , Hassina Bilheux , Heliosa Bordallo , Robert Briber , David Callaway Acta crystallographica Section D : Structural biology [1993-..], 2018, 74 (12), pp.1129-1168. ⟨10.1107/S2059798318017503⟩ Article dans une revue hal-01990351v1
	General framework for constraints in molecular dynamics simulations Gerald Kneller Molecular Physics, 2017, 115 (9-12), pp.1352 - 1361. ⟨10.1080/00268976.2017.1297503⟩ Article dans une revue hal-01656448v1
	Asymptotic neutron scattering laws for anomalously diffusing quantum particles Gerald R. Kneller Journal of Chemical Physics, 2016, 145 (4), pp.044103. ⟨10.1063/1.4959124⟩ Article dans une revue hal-01407912v1
	Communication: A multiscale Bayesian inference approach to analyzing subdiffusion in particle trajectories Konrad Hinsen , Gérald Kneller Journal of Chemical Physics, 2016, 145 (15), pp.151101-151106. ⟨10.1063/1.4965881⟩ Article dans une revue hal-02154066v1
	Adaptation of Extremophilic Proteins with Temperature and Pressure: Evidence from Initiation Factor 6 Paolo A. Calligari , Vania Calandrini , Jacques Ollivier , Jean-Baptiste Artero , Michael Härtlein Journal of Physical Chemistry B, 2015, 119 (25), pp.7860-7873. ⟨10.1021/acs.jpcb.5b02034⟩ Article dans une revue hal-01170680v1
	Communication: Probing anomalous diffusion in frequency space Sławomir Stachura , Gerald Kneller Journal of Chemical Physics, 2015, 143 (19), pp.191103. ⟨10.1063/1.4936129⟩ Article dans une revue hal-02072308v1
	Protein secondary-structure description with a coarse-grained model Gerald Kneller , Konrad Hinsen Acta crystallographica Section D : Structural biology [1993-..], 2015, 71 (7), pp.1411-1422. ⟨10.1107/s1399004715007191⟩ Article dans une revue hal-02072279v1
	Anomalous Diffusion in Biomolecular Systems from the Perspective of Non-equilibrium Statistical Physics G. Kneller Acta Physica Polonica B, 2015, 46 (6), pp.1167. ⟨10.5506/APhysPolB.46.1167⟩ Article dans une revue hal-02072278v1
	Communication: A scaling approach to anomalous diffusion Gerald R. Kneller Journal of Chemical Physics, 2014, 141 (4), pp.041105. ⟨10.1063/1.4891357⟩ Article dans une revue hal-01179255v1
	Anomalous lateral diffusion in lipid bilayers observed by molecular dynamics simulations with atomistic and coarse-grained force fields Sławomir Stachura , Gerald R. Kneller Molecular Simulation, 2014, 40 (1-3), pp.245-250. ⟨10.1080/08927022.2013.840902⟩ Article dans une revue hal-01180893v1
	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 Judith Peters , Gerald R Kneller Journal of Chemical Physics, 2013, 139 (16), pp.165102. ⟨10.1063/1.4825199⟩ Article dans une revue hal-01582670v1
	Model-free simulation approach to molecular diffusion tensors Guillaume Chevrot , Konrad Hinsen , Gerald Kneller Journal of Chemical Physics, 2013, 139 (15), pp.154110. ⟨10.1063/1.4823996⟩ Article dans une revue hal-02070748v1
	A comparison of reduced coordinate sets for describing protein structure Konrad Hinsen , Shuangwei Hu , Gerald R. Kneller , Antti J. Niemi Journal of Chemical Physics, 2013, 139 (12), pp.124115. ⟨10.1063/1.4821598⟩ Article dans une revue hal-01528424v1
	Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities. Gerald R Kneller , Guillaume Chevrot Journal of Chemical Physics, 2012, 137 (22), pp.225101. ⟨10.1063/1.4769782⟩ Article dans une revue hal-00817098v1
	Functional domain motions in proteins on the ~1-100 ns timescale: comparison of neutron spin-echo spectroscopy of phosphoglycerate kinase with molecular-dynamics simulation. N. Smolin , R. Biehl , G. R. Kneller , D. Richter , J. C. Smith Biophysical Journal, 2012, 102 (5), pp.1108-17. ⟨10.1016/j.bpj.2012.01.002⟩ Article dans une revue hal-00726260v1
	Communication: a minimal model for the diffusion-relaxation backbone dynamics of proteins. Gerald R Kneller , Konrad Hinsen , Paolo Calligari Journal of Chemical Physics, 2012, 136 (19), pp.191101. ⟨10.1063/1.4718380⟩ Article dans une revue hal-00726225v1
	nMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations. Konrad Hinsen , Eric Pellegrini , Sławomir Stachura , Gerald R Kneller Journal of Computational Chemistry, 2012, 33 (25), pp.2043-2048. ⟨10.1002/jcc.23035⟩ Article dans une revue hal-00721865v1
	ScrewFit: combining localization and description of protein secondary structure P.A. Calligari , G.R. Kneller Acta crystallographica Section D : Structural biology [1993-..], 2012, 68, pp.1690-1693 Article dans une revue hal-00751382v1
	Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem Gerald R. Kneller Journal of Chemical Physics, 2011, 134 (22), pp.Article Number: 224106. ⟨10.1063/1.3598483⟩ Article dans une revue hal-00614940v1
	From NMR relaxation to fractional Brownian dynamics in proteins: results from a virtual experiment. Paolo Calligari , Vania Calandrini , Gerald R Kneller , Daniel Abergel Journal of Physical Chemistry B, 2011, 115 ((43)), pp.12370-9. ⟨10.1021/jp205380f⟩ Article dans une revue hal-00688787v1
	nMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions Vania Calandrini , E. Pellegrini , Paolo Calligari , Konrad Hinsen , Gerald R. Kneller Collection SFN, 2011, 12, pp.201-232. ⟨10.1051/sfn/201112010⟩ Article dans une revue hal-00720549v1
	Least constraint approach to the extraction of internal motions from molecular dynamics trajectories of flexible macromolecules. Guillaume Chevrot , Paolo Calligari , Konrad Hinsen , Gerald R Kneller Journal of Chemical Physics, 2011, 135 (8), pp.084110. ⟨10.1063/1.3626275⟩ Article dans une revue hal-00720598v1
	Comment on "Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions" [J. Comp. Chem. 31, 1561 (2010)] Gerald R. Kneller Journal of Computational Chemistry, 2011, 32 (1), pp.183-184. ⟨10.1002/jcc.21607⟩ Article dans une revue hal-00602439v1
	Communication: consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results G.R. Kneller , K. Baczynski , M. Pasenkiewicz-Gierula Journal of Chemical Physics, 2011, 135 (14), pp.141105. ⟨10.1063/1.3651800⟩ Article dans une revue hal-00720633v1
	Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment. Vania Calandrini , Daniel Abergel , Gerald R Kneller Journal of Chemical Physics, 2010, 133 (14), pp.145101. ⟨10.1063/1.3486195⟩ Article dans une revue hal-00593171v1
	Self-similar dynamics of proteins under hydrostatic pressure-Computer simulations and experiments Gerald R. Kneller , Vania Calandrini Biochimica et Biophysica Acta Proteins and Proteomics, 2010, 1804 (1), pp.56-62. ⟨10.1016/j.bbapap.2009.05.007⟩ Article dans une revue hal-00529350v1
	Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water Vania Calandrini , Godehard Sutmann , Antonio Deriu , Gerald R. Kneller ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2009, 223 (9), pp.957-978. ⟨10.1524/zpch.2009.6063⟩ Article dans une revue hal-00521840v1
	A least-constraint principle for population dynamics and reaction kinetics: Modeling entropy-controlled chemical hypercycles Denis Horváth , Gerald R. Kneller Journal of Chemical Physics, 2009, 131 (17), pp.171101. ⟨10.1063/1.3253688⟩ Article dans une revue hal-00522464v1
	Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm Paolo A. Calligari , Gerald R. Kneller , Andrea Giansanti , Paolo Ascenzi , Alessandro Porrello Biophysical Chemistry, 2009, 141 (1), pp.117. ⟨10.1016/j.bpc.2009.01.004⟩ Article dans une revue hal-00531141v1
	New trends in high-pressure molecular biophysics Roger Fourme , Isabella Ascone , Gerald R. Kneller Synchrotron Radiation News, 2009, 22 (5), pp.39-41. ⟨10.1080/08940880903256866⟩ Article dans une revue hal-00522408v1
	Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study Gerald R. Kneller , Konrad Hinsen Journal of Chemical Physics, 2009, 131 (4), pp.045104. ⟨10.1063/1.3170941⟩ Article dans une revue hal-00522467v1
	Solvent effects in the slow dynamics of proteins Konrad Hinsen , Gérald Kneller Proteins - Structure, Function and Bioinformatics, 2008, 70 (4), pp.1235-1242. ⟨10.1002/prot.21655⟩ Article dans une revue hal-00176279v1
	Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures Gerald R. Kneller Journal of Chemical Physics, 2008, 128 (19), pp.194101. ⟨10.1063/1.2902290⟩ Article dans une revue hal-01378837v1
	Protein dynamics from a NMR perspective: networks of coupled rotators and fractional brownian dynamics Vania Calandrini , Daniel Abergel , Gerald R. Kneller Journal of Chemical Physics, 2008, 128 (14), pp.145102. ⟨10.1063/1.2894844⟩ Article dans une revue hal-00283232v1
	Dynamical heterogeneity of specific amino acids in bacteriorhodopsin K. Wood , Sergei Grudinin , B. Kessler , Martin Weik , M. Johnson Journal of Molecular Biology, 2008, 380 (3), pp.581-591. ⟨10.1016/j.jmb.2008.04.077⟩ Article dans une revue hal-00518913v1
	Influence of pressure on the low and fast fractional relaxation dynamics in lysozyme: a simulation study Vania Calandrini , Gerald R. Kneller Journal of Chemical Physics, 2008, 128 (6), pp.065102. ⟨10.1063/1.2828769⟩ Article dans une revue hal-00283234v1
	Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering V. Calandrini , V. Hamon , K. Hinsen , P. Calligari , M.-C. Bellissent-Funel Chemical Physics, 2008, 345 (2-3), pp.289-297. ⟨10.1016/j.chemphys.2007.07.018⟩ Article dans une revue hal-00408024v1
	Scaling laws and memory effects in the dynamics of liquids and proteins Gerald R. Kneller , Konrad Hinsen , Godehard Sutmann , Vania Calandrini 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⟩ Article dans une revue hal-00518138v1
	Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins Gerald R. Kneller , Vania Calandrini Journal of Chemical Physics, 2007, 126, 125107 (2007) (8 p.). ⟨10.1063/1.2711207⟩ Article dans une revue hal-00159577v1
	Projection formalism for constrained dynamical systems: From Newtonian to Hamiltonian mechanics Gerald Kneller Journal of Chemical Physics, 2007, 127, 164114 (5 p.). ⟨10.1063/1.2779326⟩ Article dans une revue hal-00188115v1
	Hamiltonian formalism for semiflexible molecules in Cartesian coordinates. Gérald Kneller Journal of Chemical Physics, 2006, 125, 114107 (10 p.). ⟨10.1063/1.2220037⟩ Article dans une revue hal-00110254v1
	Simulation studies of structural changes and relaxation processes in lysozyme under pressure Véronique Hamon , Paolo Calligari , Konrad Hinsen , Gerald R. Kneller Journal of Non-Crystalline Solids, 2006, 352 (42-49), pp.4417-4423. ⟨10.1016/j.jnoncrysol.2006.01.141⟩ Article dans une revue hal-00388010v1
	Efficient characterization of protein secondary structure in terms of screw motions G.R. Kneller , P. Calligari Acta crystallographica Section D : Structural biology [1993-..], 2006, 62, pp.302-311. ⟨10.1107/S0907444905042654⟩ Article dans une revue hal-00088869v1
	Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water Vania Calandrini , Godehard Sutmann , Antonio Deriu , Gerald R. Kneller Journal of Chemical Physics, 2006, 125 (23), 236102 (2006) (2 p.). ⟨10.1063/1.2403877⟩ Article dans une revue hal-00166737v1
	Simulations moléculaires et leur analyse G.R. Kneller Journal de Physique IV Proceedings, 2005, 130, pp.155-178 Article dans une revue hal-00088724v1
	Quasielastic neutron scattering and relaxation processes in proteins: analytical and simulation-based models G.R. Kneller Physical Chemistry Chemical Physics, 2005, 7, pp.2641-2655 Article dans une revue hal-00088607v1
	Linear prediction of force time series to accelerate molecular dynamics simulations B. Brutovsky , G.R. Kneller Computer Physics Communications, 2005, 169, pp.339-342 Article dans une revue hal-00088530v1
	Comment on "Using quaternions to calculate RMSD" [J. Comp. Chem. 25, 1849 (2004)] G.R. Kneller Journal of Computational Chemistry, 2005, 26, pp.1660-1662. ⟨10.1002/jcc.20296⟩ Article dans une revue hal-00088606v1
	Scaling of the memory function and Brownian motion Kneller G.R. , G. Sutmann Journal of Chemical Physics, 2004, 120, pp.1667-1669 Article dans une revue hal-00113062v1
	Fractional Brownian dynamics in proteins Gerald Kneller , Konrad Hinsen Journal of Chemical Physics, 2004, 121, pp.10278. ⟨10.1063/1.1806134⟩ Article dans une revue hal-00015422v1
	n Moldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations T. Róg , K. Murzyn , Konrad Hinsen , G. Kneller Journal of Computational Chemistry, 2003, 24 (5), pp.657-667. ⟨10.1002/jcc.10243⟩ Article dans une revue hal-02154080v1
	Accelerating molecular dynamics simulations by linear prediction of time series B. Brutovsky , T. Mülders , G.R. Kneller Journal of Chemical Physics, 2003, 118, pp.6179-6187 Article dans une revue hal-00087705v1
	Mass and size effects on the memory function of tracer particles G. Kneller , Konrad Hinsen , G. Sutmann Journal of Chemical Physics, 2003, 118 (12), pp.5283-5286. ⟨10.1063/1.1562620⟩ Article dans une revue hal-02154086v1
	Liquid-like and solid-like motions in proteins K. Hinsen , A.J. Petrescu , S. Dellerue , M.C. Bellissent-Funel , Kneller Gr. Journal of Molecular Liquids, 2002, 98-99, pp.383-400. ⟨10.1016/S0167-7322(01)00341-5⟩ Article dans une revue hal-00114769v1
	Computing memory functions from molecular dynamics simulations G. Kneller , Konrad Hinsen Journal of Chemical Physics, 2001, 115 (24), pp.11097-11105. ⟨10.1063/1.1421361⟩ Article dans une revue hal-02155436v1
	Reply to “Comment on ‘Efficient stress relaxation in molecular dynamics simulations of semiflexible n -alkanes’ ” T. Mülders , S. Toxvaerd , G. Kneller Physical Review E , 2001, 63 (2), ⟨10.1103/PhysRevE.63.028702⟩ Article dans une revue hal-02155426v1
	Brownian dynamics simulations of electrolyte mixtures: computation of transport coefficients and comparison with an analytical transport theory M. Jardat , S. Durand-Vidal , P. Turq , G.R. Kneller Journal of Molecular Liquids, 2000, 85 (1-2), pp.45-55. ⟨10.1016/S0167-7322(99)00163-4⟩ Article dans une revue hal-02155493v1
	Harmonicity in slow protein dynamics Konrad Hinsen , Andrei-Jose Petrescu , Serge Dellerue , Marie-Claire Bellissent-Funel , Gérald Kneller Chemical Physics, 2000, 261 (1-2), pp.25-37. ⟨10.1016/S0301-0104(00)00222-6⟩ Article dans une revue hal-02155521v1
	Inelastic neutron scattering from damped collective vibrations of macromolecules Gérald Kneller Chemical Physics, 2000, 261 (1-2), pp.1-24. ⟨10.1016/S0301-0104(00)00223-8⟩ Article dans une revue hal-02155466v1
	Influence of molecular flexibility on DNA radiosensitivity: a simulation study D. Viduna , Konrad Hinsen , G. Kneller Physical Review E , 2000, 62 (3 Pt B), pp.3986-3990. ⟨10.1103/PhysRevE.62.3986⟩ Article dans une revue hal-02155461v1
	Projection Methods for the Analysis of Complex Motions in Macromolecules Konrad Hinsen , Gérald Kneller Molecular Simulation, 2000, 23 (4-5), pp.275-292. ⟨10.1080/08927020008025373⟩ Article dans une revue hal-02155531v1
	Dynamical properties of electrolyte solutions from Brownian dynamics simulations M. Jardat , O. Bernard , C. Treiner , G. Kneller , P. Turq Journal de Physique IV Proceedings, 2000, 10 (PR5), pp.Pr5-113-Pr5-116. ⟨10.1051/jp4:2000514⟩ Article dans une revue hal-02155486v1
	A simplified force field for describing vibrational protein dynamics over the whole frequency range Konrad Hinsen , Gérald Kneller Journal of Chemical Physics, 1999, 111 (24), pp.10766-10769. ⟨10.1063/1.480441⟩ Article dans une revue hal-02155539v1
	Transport coefficients of electrolyte solutions from smart brownian dynamics simulations. Marie Jardat , Olivier Bernard , Pierre Turq , Gerald R. Kneller Journal of Chemical Physics, 1999, 110, pp.7993-7999 Article dans une revue hal-00164882v1
	Efficient stress relaxation in molecular dynamics simulations of semiflexible n -alkanes T. Mülders , S. Toxvaerd , G. Kneller Physical Review E , 1998, 58 (5), pp.6766-6780. ⟨10.1103/PhysRevE.58.6766⟩ Article dans une revue hal-02155551v1
	Comment on “Atomic stress isobaric scaling for systems subjected to holonomic constraints” [J. Chem. Phys. 106 , 195 (1997)] G. Kneller , T. Mülders Journal of Chemical Physics, 1998, 109 (15), pp.6508-6509. ⟨10.1063/1.477189⟩ Article dans une revue hal-02155576v1
	Dynamics of alkane chains included in an organic matrix: Molecular dynamics simulation and comparison with neutron scattering experiment Nhan-Duc Morelon , Gérald Kneller , Michel Ferrand , André Grand , Jeremy Smith Journal of Chemical Physics, 1998, 109 (7), pp.2883-2894. ⟨10.1063/1.476879⟩ Article dans une revue hal-02155566v1
	Nosé-Andersen dynamics of partially rigid molecules: Coupling all degrees of freedom to heat and pressure baths G. Kneller , T. Mülders Physical Review E , 1997, 54 (6), pp.6825-6837. ⟨10.1103/PhysRevE.54.6825⟩ Article dans une revue hal-02155694v1
	Sedimentation of Clusters of Spheres. I. Unconstrained Konrad Hinsen , Gérald Kneller Journal of Molecular Modeling, 1996, 2 (9), pp.227-238. ⟨10.1007/s0089460020227⟩ Article dans une revue hal-02155706v1
	Sedimentation of Clusters of Spheres II. Constrained systems Gérald Kneller , Konrad Hinsen Journal of Molecular Modeling, 1996, 2 (9), pp.239-250. ⟨10.1007/s0089460020239⟩ Article dans une revue hal-02155702v1
	Influence of constraints on the dynamics of polypeptide chains. Konrad Hinsen , Gérald Kneller Physical Review E , 1995, 52 (6), pp.6868-6874. ⟨10.1103/PhysRevE.52.6868⟩ Article dans une revue hal-02155715v1
	nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations Gérald Kneller , Volker Keiner , Meinhard Kneller , Matthias Schiller Computer Physics Communications, 1995, 91 (1-3), pp.191-214. ⟨10.1016/0010-4655(95)00048-K⟩ Article dans une revue hal-02155711v1
	Generalized Euler equations for linked rigid bodies. Gérald Kneller , Konrad Hinsen Physical Review E , 1994, 50 (2), pp.1559-1564. ⟨10.1103/PhysRevE.50.1559⟩ Article dans une revue hal-02155721v1
	Inelastic neutron scattering from classical systems G.R. Kneller Molecular Physics, 1994, 83 (1), pp.63-87. ⟨10.1080/00268979400101081⟩ Article dans une revue hal-02155937v1
	Liquid-like Side-chain Dynamics in Myoglobin Gérald Kneller , Jeremy Smith Journal of Molecular Biology, 1994, 242 (3), pp.181-185. ⟨10.1006/jmbi.1994.1570⟩ Article dans une revue hal-02156653v1
	Dynamics of sodium‐doped polyacetylene A. Dianoux , G. Kneller , J. Sauvajol , J. Smith Journal of Chemical Physics, 1994, 101 (1), pp.634-644. ⟨10.1063/1.468119⟩ Article dans une revue hal-02155946v1
	Combination of Neutron Scattering and Molecular Dynamics to Determine Internal Motions in Biomolecules J. Smith , G. Kneller Molecular Simulation, 1993, 10 (2-6), pp.363-375. ⟨10.1080/08927029308022173⟩ Article dans une revue hal-02155958v1
	The polarized density of states of crystalline polyacetylene. Molecular dynamics analysis and comparison with neutron scattering results A. Dianoux , G. Kneller , J. Sauvajol , J. Smith Journal of Chemical Physics, 1993, 99 (7), pp.5586-5596. ⟨10.1063/1.465951⟩ Article dans une revue hal-02156035v1
	Picosecond timescale rigid-helix and side-chain motions in deoxymyoglobin Sylvie Furois-Corbin , Jeremy Smith , Gerald R Kneller Proteins: Structure, Function, and Genetics, 1993, 16 (2), pp.141-154. ⟨10.1002/prot.340160203⟩ Article dans une revue hal-02156032v1
	Methyl group dynamics in the crystalline alanine dipeptide: A combined computer simulation and inelastic neutron scattering analysis G. Kneller , W. Doster , M. Settles , S. Cusack , J. Smith Journal of Chemical Physics, 1992, 97 (12), pp.8864-8879. ⟨10.1063/1.463361⟩ Article dans une revue hal-02156042v1
	Quaternions as a tool for the analysis of molecular systems Gr Kneller , Gérald Kneller Journal de Chimie Physique et de Physico-Chimie Biologique, 1991, 88, pp.2709-2715. ⟨10.1051/jcp/1991882709⟩ Article dans une revue hal-02156142v1
	Torsional motions of methyl and ammonium groups in the L-alanine crystal : a comparison of molecular dynamics and normal mode calculations J Garen , M.J Field , G. Kneller , M. Karplus , J Smith Journal de Chimie Physique et de Physico-Chimie Biologique, 1991, 88, pp.2587-2596. ⟨10.1051/jcp/1991882587⟩ Article dans une revue hal-02156196v1
	Superposition of Molecular Structures using Quaternions Gerald R Kneller Molecular Simulation, 1990, 7 (1-2), pp.113-119. ⟨10.1080/08927029108022453⟩ Article dans une revue hal-02156153v1
	Molecular dynamics simulations of liquid water using the NCC ab initio potential U. Niesar , G. Corongiu , E. Clementi , G. Kneller , D. Bhattacharya The Journal of physical chemistry, 1990, 94 (20), pp.7949-7956. ⟨10.1021/j100383a037⟩ Article dans une revue hal-02156207v1
	Molecular-dynamics studies and neutron-scattering experiments on methylene chloride. II. Dynamics Gerald R Kneller , Alfons Geiger Molecular Physics, 1990, 70 (3), pp.465-483. ⟨10.1080/00268979000101131⟩ Article dans une revue hal-02156214v1
	Molecular dynamics studies and neutron scattering experiments on methylene chloride. I. Structure Gerald R Kneller , Alfons Geiger Molecular Physics, 1989, 68 (2), pp.487-498. ⟨10.1080/00268978900102311⟩ Article dans une revue hal-02156230v1
	A Method to Calculate the g-Coefficients of the Molecular Pair Correlation Function from Molecular Dynamics Simulations Gerald R Kneller , Alfons Geiger Molecular Simulation, 1989, 3 (5-6), pp.283-300. ⟨10.1080/08927028908031381⟩ Article dans une revue hal-02156222v1
	Boundary layer effects on the rate of diffusion-controlled reactions Gerald R Kneller , U.M. Titulaer Physica A: Statistical Mechanics and its Applications, 1985, 129 (3), pp.514-534. ⟨10.1016/0378-4371(85)90183-9⟩ Article dans une revue hal-02156241v1
	The covariant form of the Klein-Kramers equation and the associated moment equations Gerald R Kneller , U.M. Titulaer Physica A: Statistical Mechanics and its Applications, 1984, 129 (1), pp.81-94. ⟨10.1016/0378-4371(84)90022-0⟩ Article dans une revue hal-02156257v1
	Coupling of a BaF2 scintillator to a TMAE photocathode and a low-pressure wire chamber D.F. Anderson , R. Bouclier , G. Charpak , S. Majewski , G. Kneller Nuclear Instruments and Methods in Physics Research, 1983, 217 (1-2), pp.217-223. ⟨10.1016/0167-5087(83)90137-0⟩ Article dans une revue hal-02156250v1

	Multi time scale protein dynamics probed by neutron scattering Gérald Kneller Département de Chimie ENS Paris, Mar 2021, Paris, France Communication dans un congrès hal-03680372v1
	Séminaire invité : Energy landscape versus trajectory interpretation of neutron scattering spectra from complex systems Gérald Kneller Seminar Center for Nonlinear Studies Los Alamos National Laboratory, Jun 2019, Los Alamos, Nouveau Mexique, United States Communication dans un congrès hal-02999070v1
	Neutron spectroscopy of protein energy landscapes and dynamics, Invited talk Gérald Kneller Winter School Faculty for Biochemistry, Biology and Biophysics, Feb 2019, Cracovie, Poland Communication dans un congrès hal-02999133v1
	Séminaire invité : Protein Energy Landscapes seen by Neutron Scattering Gérald Kneller Physics Colloquium Université du Luxembourg, Apr 2019, Luxembourg, Luxembourg Communication dans un congrès hal-02999088v1
	Séminaire invité : Energy landscape based analysis of quasielastic neutron scattering from complex systems Gérald Kneller Jülich Center for Neutron Scattering, May 2019, Jülich, Germany Communication dans un congrès hal-02999079v1
	Energy landscape oriented analysis of QENS spectra from proteins Gérald Kneller Workshop simSAS 2019, Institut Laue-Langevin, Apr 2019, Grenoble, France Communication dans un congrès hal-02999144v1
	Energy landscape based analysis of quasielastic neutron scattering from complex systems Gérald Kneller Neutron Workshop on Biological and Soft Matter Science, May 2019, Shanghai, China Communication dans un congrès hal-02999122v1
	Linking the short and the long time dynamics of anomalously diffusing molecules in lipid bilayers Gérald Kneller International Workshop on Biological Membranes « Tiny Lipids With Grand Functions », Aug 2018, Helsinski, Finland Communication dans un congrès hal-02999158v1
	Séminaire invité : Quantum and classical anomalous diffusion from a perspective of non-equilibrium statistical mechanics Gérald Kneller Colloquium on Complex and Biological Systems, May 2018, Postdam, Germany Communication dans un congrès hal-02999171v1
	New perspectives for interpreting quasielastic neutron scattering spectra Gérald Kneller 7th Niels Bohr International Academy School on ESS Science, Jun 2018, Copenhague, Denmark Communication dans un congrès hal-02999165v1
	Modeling neutron scattering spectra Gérald Kneller JCNS Workshop 2018 « Trends and Perspectives in Neutron Instrumentation: Advanced simulation and Open Source Software in Neutron Scattering », Oct 2018, Tutzing, Germany Communication dans un congrès hal-02999151v1
	Séminaire invité : Memory effects in a random walk description of protein structure ensembles Gérald Kneller ENS Paris, Département de Chimie, Groupe RMN, Feb 2018, Paris, France Communication dans un congrès hal-02999096v1
	New routes to the interpretation of quasielastic neutron scattering spectra from proteins and other complex systems Gérald Kneller Institut Laue-Langevin, Jan 2017, Grenoble, France Communication dans un congrès hal-03680373v1
	Anomalous quantum diffusion of hydrogen atoms in proteins Gérald Kneller 30th Smoluchowski symposium, Sep 2017, Cracovie, Poland Communication dans un congrès hal-02999192v1
	Anomalous lateral diffusion of lipid molecules in lipid bilayers Gérald Kneller 5th European Joint Theoretical/Experimental Meeting on Membranes, Dec 2017, Cracovie, Poland Communication dans un congrès hal-02999175v1
	Energy landscape picture of quasielastic neutrons scattering from proteins Gérald Kneller Physics and Biology of Proteins, International Institute of Physics, Jun 2017, Natal, Brazil Communication dans un congrès hal-02999203v1
	Simulation-based modeling of neutron scattering data, Linking neutron scattering and MD simulations Gérald Kneller Presentation for the MDANSE 2016 school Abington, Nov 2016, Abington, United Kingdom Communication dans un congrès hal-03010101v1
	Anomalous lateral diffusion of lipid molecles in lipids bilayers Gérald Kneller 5th European Joint Theoretical/Experimental Meeting on Membranes, Dec 2016, Cracovie, Poland Communication dans un congrès hal-03010076v1
	Probing protein energy landscapes by quasielastic neutron scattering Gérald Kneller German Neutron Scattering Conference, Sep 2016, Kiel, Germany Communication dans un congrès hal-03010119v1

	Dynamics of biological macromolecules Gerald Kneller Salvatore Magazù, Federica Migliardo. Dynamics of Biological Macromolecules by Neutron Scattering, BENTHAM SCIENCE PUBLISHERS, 2012, 978-1608053346 Chapitre d'ouvrage hal-02071825v1

	Code and data for: Memory effects in a random walk description of protein structure ensembles Gérald Kneller , Konrad Hinsen 2019, ⟨10.5281/zenodo.2549987⟩ Autre publication scientifique hal-03010373v1

Gerald Kneller

Publications

Impact of Isotopic Exchange on Hydrated Protein Dynamics Revealed by Polarized Neutron Scattering

Signature of functional enzyme dynamics in quasielastic neutron scattering spectra: The case of phosphoglycerate kinase

Quasi-analytical resolution-correction of elastic neutron scattering from proteins

Uncovering the Dynamics of Confined Water Using Neutron Scattering: Perspectives

Mittag-leffler relaxation in the light of asymptotic analysis.

Multiscale relaxation dynamics and diffusion of myelin basic protein in solution studied by quasielastic neutron scattering

Assessing Diffusion Relaxation of Interlayer Water in Clay Minerals Using a Minimalist Three-Parameter Model

Weak self-similarity of the Mittag–Leffler relaxation function

Reply to Doster: Franck–Condon and Van Hove formulation of quasielastic neutron scattering from complex systems

Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding

Memory effects in a random walk description of protein structure ensembles

Frequency domain modeling of quasielastic neutron scattering from hydrated protein powders: Application to free and inhibited human acetylcholinesterase

Model-free Approach to Quasielastic Neutron Scattering from Anomalously Diffusing Quantum Particles

Franck–Condon picture of incoherent neutron scattering

Neutron scattering in the biological sciences: progress and prospects

General framework for constraints in molecular dynamics simulations

Asymptotic neutron scattering laws for anomalously diffusing quantum particles

Communication: A multiscale Bayesian inference approach to analyzing subdiffusion in particle trajectories

Adaptation of Extremophilic Proteins with Temperature and Pressure: Evidence from Initiation Factor 6

Communication: Probing anomalous diffusion in frequency space

Protein secondary-structure description with a coarse-grained model

Anomalous Diffusion in Biomolecular Systems from the Perspective of Non-equilibrium Statistical Physics

Communication: A scaling approach to anomalous diffusion

Anomalous lateral diffusion in lipid bilayers observed by molecular dynamics simulations with atomistic and coarse-grained force fields

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

Model-free simulation approach to molecular diffusion tensors

A comparison of reduced coordinate sets for describing protein structure

Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities.

Functional domain motions in proteins on the ~1-100 ns timescale: comparison of neutron spin-echo spectroscopy of phosphoglycerate kinase with molecular-dynamics simulation.

Communication: a minimal model for the diffusion-relaxation backbone dynamics of proteins.

nMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations.

ScrewFit: combining localization and description of protein secondary structure

Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem

From NMR relaxation to fractional Brownian dynamics in proteins: results from a virtual experiment.

nMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions

Least constraint approach to the extraction of internal motions from molecular dynamics trajectories of flexible macromolecules.

Comment on "Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions" [J. Comp. Chem. 31, 1561 (2010)]

Communication: consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results

Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment.

Self-similar dynamics of proteins under hydrostatic pressure-Computer simulations and experiments

Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water

A least-constraint principle for population dynamics and reaction kinetics: Modeling entropy-controlled chemical hypercycles

Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm

New trends in high-pressure molecular biophysics

Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study

Solvent effects in the slow dynamics of proteins

Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures

Protein dynamics from a NMR perspective: networks of coupled rotators and fractional brownian dynamics

Dynamical heterogeneity of specific amino acids in bacteriorhodopsin

Influence of pressure on the low and fast fractional relaxation dynamics in lysozyme: a simulation study

Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering

Scaling laws and memory effects in the dynamics of liquids and proteins

Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins

Projection formalism for constrained dynamical systems: From Newtonian to Hamiltonian mechanics

Hamiltonian formalism for semiflexible molecules in Cartesian coordinates.

Simulation studies of structural changes and relaxation processes in lysozyme under pressure

Efficient characterization of protein secondary structure in terms of screw motions

Role of effective atomic masses in memory function-based models for liquids: A simulation study of liquid water

Simulations moléculaires et leur analyse

Quasielastic neutron scattering and relaxation processes in proteins: analytical and simulation-based models

Linear prediction of force time series to accelerate molecular dynamics simulations

Comment on "Using quaternions to calculate RMSD" [J. Comp. Chem. 25, 1849 (2004)]

Scaling of the memory function and Brownian motion

Fractional Brownian dynamics in proteins

n Moldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations

Accelerating molecular dynamics simulations by linear prediction of time series

Mass and size effects on the memory function of tracer particles

Liquid-like and solid-like motions in proteins

Computing memory functions from molecular dynamics simulations

Reply to “Comment on ‘Efficient stress relaxation in molecular dynamics simulations of semiflexible n -alkanes’ ”

Brownian dynamics simulations of electrolyte mixtures: computation of transport coefficients and comparison with an analytical transport theory

Harmonicity in slow protein dynamics

Inelastic neutron scattering from damped collective vibrations of macromolecules

Influence of molecular flexibility on DNA radiosensitivity: a simulation study

Projection Methods for the Analysis of Complex Motions in Macromolecules

Dynamical properties of electrolyte solutions from Brownian dynamics simulations

A simplified force field for describing vibrational protein dynamics over the whole frequency range

Transport coefficients of electrolyte solutions from smart brownian dynamics simulations.