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1

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:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 901 KB

english, 2012

2

Comment on “Fast determination of the optimal rotational matrix for macromolecular superpositions” [J. Comp. Chem. 31, 1561 (2010)]

Gerald R. Kneller

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 54 KB

english, 2011

3

nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations

Gerald R. Kneller, Volker Keiner, Meinhard Kneller, Matthias Schiller

Journal:

Computer Physics Communications

Year:

1995

Language:

english

File:

PDF, 1.23 MB

english, 1995

4

The covariant form of the Klein-Kramers equation and the associated moment equations

Gerald R. Kneller, U.M. Titulaer

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

1984

Language:

english

File:

PDF, 691 KB

english, 1984

5

Boundary layer effects on the rate of diffusion-controlled reactions

Gerald R. Kneller, U.M. Titulaer

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

1985

Language:

english

File:

PDF, 1.11 MB

english, 1985

6

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, Alessio Bocedi

Journal:

Biophysical Chemistry

Year:

2009

Language:

english

File:

PDF, 680 KB

english, 2009

7

Linear prediction of force time series to accelerate molecular dynamics simulations

Branislav Brutovsky, Gerald R. Kneller

Journal:

Computer Physics Communications

Year:

2005

Language:

english

File:

PDF, 131 KB

english, 2005

8

Liquid-like and solid-like motions in proteins

Konrad Hinsen, Andrei-Jose Petrescu, Serge Dellerue, Marie-Claire Bellissent-Funel, Gerald R. Kneller

Journal:

Journal of Molecular Liquids

Year:

2002

File:

PDF, 1.47 MB

2002

9

Preface

Gerald Kneller, Alfons Geiger

Journal:

Journal of Molecular Liquids

Year:

2000

Language:

english

File:

PDF, 62 KB

english, 2000

10

Harmonicity in slow protein dynamics

Konrad Hinsen, Andrei-Jose Petrescu, Serge Dellerue, Marie-Claire Bellissent-Funel, Gerald R. Kneller

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 296 KB

english, 2000

11

Inelastic neutron scattering from damped collective vibrations of macromolecules

Gerald R. Kneller

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 230 KB

english, 2000

12

Solvent effects in the slow dynamics of proteins

Konrad Hinsen, Gerald R. Kneller

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2008

Language:

english

File:

PDF, 374 KB

english, 2008

13

Picosecond timescale rigid-helix and side-chain motions in deoxymyoglobin

Sylvie Furois-Corbin, Jeremy C. Smith, Dr. Gerald R. Kneller

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1993

Language:

english

File:

PDF, 1.07 MB

english, 1993

14

Sedimentation of Clusters of Spheres

Gerald Reinhard Kneller, Konrad Hinsen

Journal:

Journal of Molecular Modeling

Year:

1996

Language:

english

File:

PDF, 230 KB

english, 1996

15

Sedimentation of Clusters of Spheres

Konrad Hinsen, Gerald Reinhard Kneller

Journal:

Journal of Molecular Modeling

Year:

1996

Language:

english

File:

PDF, 1.06 MB

english, 1996

16

PREVALENCE AND DISTRIBUTION OF THE FIRST AND FIFTH CARPAL BONES IN STANDARDBRED HORSES AS DETERMINED BY RADIOGRAPHY

John M. Losonsky, Stephen K. Kneller, Gerald J. Pijanowski

Journal:

Veterinary Radiology & Ultrasound

Year:

1988

Language:

english

File:

PDF, 732 KB

english, 1988

17

Evaluation of Experimental Transection and Partial Excision of the Caudal Cruciate Ligament in Dogs

JOSEPH HARARI, L. JOHNSON, LARRY E. STEIN, STEPHEN K. KNELLER, GERALD PIJANOWSKI

Journal:

Veterinary Surgery

Year:

1987

Language:

english

File:

PDF, 528 KB

english, 1987

18

Liquid-like Side-chain Dynamics in Myoglobin

Gerald R. Kneller, Jeremy C. Smith

Journal:

Journal of Molecular Biology

Year:

1994

File:

PDF, 294 KB

1994

19

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

Véronique Hamon, Paolo Calligari, Konrad Hinsen, Gerald R. Kneller

Journal:

Journal of Non-Crystalline Solids

Year:

2006

Language:

english

File:

PDF, 648 KB

english, 2006

20

ScrewFit : combining localization and description of protein secondary structure

Calligari, Paolo A., Kneller, Gerald R.

Journal:

Acta Crystallographica Section D Biological Crystallography

Year:

2012

Language:

english

File:

PDF, 952 KB

english, 2012

21

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

Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 581 KB

english, 2011

22

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

Chevrot, Guillaume, Calligari, Paolo, Hinsen, Konrad, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 603 KB

english, 2011

23

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

Kneller, Gerald R., Hinsen, Konrad

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 485 KB

english, 2009

24

From NMR Relaxation to Fractional Brownian Dynamics in Proteins: Results from a Virtual Experiment

Calligari, Paolo, Calandrini, Vania, Kneller, Gerald R., Abergel, Daniel

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 4.38 MB

english, 2011

25

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

Kneller, Gerald R.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.09 MB

english, 2005

26

Model-free simulation approach to molecular diffusion tensors

Chevrot, Guillaume, Hinsen, Konrad, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 948 KB

english, 2013

27

Communication: A scaling approach to anomalous diffusion

Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 433 KB

english, 2014

28

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

Hinsen, Konrad, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 395 KB

english, 1999

29

Dynamics of alkane chains included in an organic matrix: Molecular dynamics simulation and comparison with neutron scattering experiment

Morelon, Nhan-Duc, Kneller, Gerald R., Ferrand, Michel, Grand, André, Smith, Jeremy C., Bée, Marc

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 480 KB

english, 1998

30

Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scattering

Peters, Judith, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 643 KB

english, 2013

31

Projection Methods for the Analysis of Complex Motions in Macromolecules

Hinsen, Konrad, Kneller, Gerald R.

Journal:

Molecular Simulation

Year:

2000

Language:

english

File:

PDF, 943 KB

english, 2000

32

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

Kneller, Gerald R., Chevrot, Guillaume

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 521 KB

english, 2012

33

A comparison of reduced coordinate sets for describing protein structure

Hinsen, Konrad, Hu, Shuangwei, Kneller, Gerald R., Niemi, Antti J.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 6.62 MB

english, 2013

34

Generalized Euler equations for linked rigid bodies

Kneller, Gerald R., Hinsen, Konrad

Journal:

Physical Review E

Year:

1994

File:

PDF, 774 KB

1994

35

Superposition of Molecular Structures using Quaternions

Kneller, Gerald R.

Journal:

Molecular Simulation

Year:

1991

Language:

english

File:

PDF, 351 KB

english, 1991

36

Molecular dynamics studies and neutron scattering experiments on methylene chloride

Kneller, Gerald R., Geiger, Alfons

Journal:

Molecular Physics

Year:

1989

Language:

english

File:

PDF, 623 KB

english, 1989

37

A Method to Calculate the g-Coefficients of the Molecular Pair Correlation Function from Molecular Dynamics Simulations

Kneller, Gerald R., Geiger, Alfons

Journal:

Molecular Simulation

Year:

1989

Language:

english

File:

PDF, 749 KB

english, 1989

38

Molecular-dynamics studies and neutron-scattering experiments on methylene chloride

Kneller, Gerald R., Geiger, Alfons

Journal:

Molecular Physics

Year:

1990

Language:

english

File:

PDF, 837 KB

english, 1990

39

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

Stachura, Sławomir, Kneller, Gerald R.

Journal:

Molecular Simulation

Year:

2014

Language:

english

File:

PDF, 228 KB

english, 2014

40

New Trends in High-pressure Molecular Biophysics

Fourme, Roger, Ascone, Isabella, Kneller, Gerald

Journal:

Synchrotron Radiation News

Year:

2009

Language:

english

File:

PDF, 278 KB

english, 2009

41

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

Calligari, Paolo A., Calandrini, Vania, Ollivier, Jacques, Artero, Jean-Baptiste, Härtlein, Michael, Johnson, Mark, Kneller, Gerald R.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 5.33 MB

english, 2015

42

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

Kneller, Gerald R., Calandrini, Vania

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 231 KB

english, 2007

43

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

Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 98 KB

english, 2007

44

Protein dynamics from a NMR perspective: Networks of coupled rotators and fractional Brownian dynamics

Calandrini, Vania, Abergel, Daniel, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 416 KB

english, 2008

45

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

Kneller, Gerald R., Hinsen, Konrad, Calligari, Paolo

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 701 KB

english, 2012

46

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

Horváth, Denis, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 502 KB

english, 2009

47

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

Calandrini, Vania, Abergel, Daniel, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.59 MB

english, 2010

48

Influence of pressure on the slow and fast fractional relaxation dynamics in lysozyme: A simulation study

Calandrini, Vania, Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 885 KB

english, 2008

49

Protein secondary-structure description with a coarse-grained model

Kneller, Gerald R., Hinsen, Konrad

Journal:

Acta Crystallographica Section D Biological Crystallography

Year:

2015

Language:

english

File:

PDF, 2.47 MB

english, 2015

50

Asymptotic neutron scattering laws for anomalously diffusing quantum particles

Kneller, Gerald R.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 381 KB

english, 2016