 2012
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Hinsen, K.
Managing state.
Computing in Science & Engineering, 2012, 14(1): 80-85
Kneller, G. R., Hinsen, K., & Calligari, P.
Communication: A minimal model for the diffusion-relaxation backbone dynamics of proteins.
Journal of Chemical Physics, 2012, 136(19): art.n° 191101 
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2011
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Calandrini, V., Pellegrini, E., Calligari, P., Hinsen, K., & Kneller, G. R.
nMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions.
Collection de la Société Française de la Neutronique, 2011, 12: 201-232
Calligari, P., Calandrini, V., Kneller, G. R., & Abergel, D.
From NMR Relaxation to Fractional Brownian Dynamics in Proteins : Results from a Virtual Experiment.
Journal of Physical Chemistry B, 2011, 115(43): 12370–12379
Chevrot, G., Calligari, P., Hinsen, K., & Kneller, G. R.
Least constraint approach to the extraction of internal motions from molecular dynamics trajectories of flexible macromolecules.
Journal of Chemical Physics, 2011, 135(8): art.n° 084110.
Geinguenaud, F., Calandrini, V., Teixeira, J., Mayer, C., Liquier, J., Lavelle, C., & Arluison, V.
Conformational transition of DNA bound to Hfq probed by infrared spectroscopy.
PCCP - Physical Chemistry Chemical Physics, 2011, 13(3): 1222-1229
Hinsen, K.
A data and code model for reproducible research and executable papers.
Procedia Computer Science, 2011, 4: 579-588
Kneller, G. R., Baczynski, K., & Pasenkiewicz-Gierula, M.
Communication: Consistent picture of lateral subdiffusion in lipid bilayers: Molecular dynamics simulation and exact results.
Journal of Chemical Physics, 2011, 135(14): art.n° 141105
Kneller, G. R.
Comment on Fast determination of the optimal rotational matrix for macromolecular superpositions.
Journal of Computational Chemistry, 2010, 32(1): 183-184
Kneller, G. R.
Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem.
Journal of Chemical Physics, 2011, 134(22): art.n° 224106
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2010
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Calandrini, V., Abergel, D., & Kneller, G. R.
Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment.
Journal of Chemical Physics, 2010, 133(14): art.n° 145101
Hinsen, K.
A scientific model for free will is impossible.
PNAS, 2010, 107(38): E149
Kneller, G. R. & Calandrini, V.
Self-similar dynamics of proteins under hydrostatic pressure - computer simulations and experiments
Biochimica et Biophysica Acta (BBA) - Proteins & Proteomics, 2010, 1804(1): 56-62
Thiruvathukal, G. K., Hinsen, K., Laufer, K., & Kaylor, J.
Virtualization for Computational Scientists.
Computing in Science & Engineering, 2010, 12(4): 52-61
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2009
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Calandrini, V., Sutmann, G., Deriu, A., & Kneller, G. R.
Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water.
Zeitschrift für Physikalische Chemie, 2009, 223(9): 957-978.
Calligari, P., Kneller, G.R., Giansanti, A., Ascenzi, P., Porello, A., & Bocedi, A.
Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm
Biophysical Chemistry, 2009, 141(1): 117-123
Fourme, R., Ascone, I., & Kneller, G. R.
New trends in high pressure biophysics.
Synchrotron Radiation News, 2009, 22(5): 39-41
Hinsen, K.
The Promises of functional programming.
Computing in Science & Engineering, 2009, 11(4): 86-90
Hinsen, K., Laufer, K., & Thiruvathukal, G. K.
Essenttial tools: Version control systems.
Computing in Science & Engineering, 2009, 11(6): 84-90.
Hinsen, K.
Physical arguments for distance-weighted interactions in elastic network models for proteins.
PNAS, 2009, 106(45). E128
Kneller, G.R. & Hinsen, K.
Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study
Journal of Chemical Physics, 2009, 131(4): art.n°045104
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2008
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Calandrini, V., Abergel, D., & Kneller, G. R.
Protein dynamics from a NMR perspective: Networks of coupled rotators and fractional Brownian dynamics
Journal of Chemical Physics, 2008, 128(14): art.n° 145102
Calandrini, V. & Kneller, G. R.
Influence of pressure on the slow and fast fractional relaxation dynamics in lysozyme: A simulation study
Journal of Chemical Physics, 2008, 128(6): art.n° 065102 Calandrini, V., Hamon, V., Hinsen, K., Calligari, P., Bellissant-Funel, M.C., & Kneller, G.R.
Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering.
Chemical Physics, 2008, 345(2-3): 289-297 Hinsen, K. & Kneller, G.R.
Solvent effects in the slow dynamics of proteins.
Proteins: Structure, Function & Genetics, 2008, 70 (4): 1235-1242 Hinsen, K.
Structural flexibility in proteins: impact of the crystal environment
Bioinformatics, 2008, 24(4): 521-528 Kneller, G. R.
Eckart axis conditions, Gauss' principle of least constraint, and the optimal superposition of molecular structures
Journal of Chemical Physics, 2008, 128(19): art.n°194101 Kneller, G. R., Hinsen, K., Sutmann, G., & Calandrini, V.
Scaling laws and memory effects in the dynamics liquids and proteins
Physics of Particles and Nuclei Letters, 2008, 5(3): 189-195. Wood, K., Grudinin, S., Kessler, B., Weik, M., Johnson, M., Kneller, G. R., Oesterhelt, D., & Zaccai, G.
Dynamical heterogeneity of specific amino acids in bacteriorhodopsin
Journal of Molecular Biology, 2008, 380(3): 581-591
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2007
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Hinsen, K.
Parallel Scripting with Python
Computing in Science & Engineering, 2007, 9(6): 82-89 Kneller, G.R.
Projection formalism for constrained dynamical systems: From Newtonian to Hamiltonian mechanics
Journal of Chemical Physics, 2007, 127(16): art. n°164114 Kneller, G. R. & Calandrini, V.
Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins
Journal of Chemical Physics, 2007, 126(12): art. n° 125107
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2006
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Kneller G.R.
Hamiltonian formalism for semiflexible molecules in Cartesian coordinates.
Journal of Chemical Physics, 2006, 125(11): art. no. 114107 Kneller, G. R., Hinsen, K., Sutmann, G., & Calandrini, V.
Scaling laws and memory effects in the dynamics of liquids and proteins.
Paper presented at the Mathematical Modeling and Computational Physics High Tatra Mountains, (Slovakia) August 28 - September 1, 2006
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