All publications

Hinsen, K (2012).
Managing state
Comput Sci Eng 14(1):80-85.

Kneller, GR, Hinsen, K, and Calligari, P (2012).
A minimal model for the diffusion-relaxation backbone dynamics of proteins
J. Chem. Phys. 139:191101.

Smolin, N, Biehl, R, Kneller, GR, Richter, D, and Smith, JC (2012).
Functional domain motions in proteins on the 1 - 100 ns timescale: Comparison of neutron spin echo spectroscopy pf phosphoglycerate kinase with molecular dynamics simulation
Biophysical Journal 102:1108-1117.

Calandrini, V, Pellegrini, E, Calligari, P, Hinsen, K, and Kneller, GR (2011).
nMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions
Collection SFN 12:201–232.

Calligari, P, Calandrini, V, Kneller, GR, and Abergel, D (2011).
From NMR relaxation to fractional Brownian dynamics in proteins : Results from a virtual experiment
J. Phys. Chem. B. in press.

Chevrot, G, Calligari, P, Hinsen, K, and Kneller, GR (2011).
Least constraint approach to the extraction of internal motions from molecular dynamics trajectories of flexible macromolecules
J. Chem. Phys. 135:084110.

Hinsen, K (2011).
A data and code model for reproducible research and executable papers
Procedia Computer Science 4:579--588.

Kneller, GR (2011).
Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem
J. Chem. Phys. 134:224106.

Kneller, GR (2011).
Comment on ``Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions'' [J. Comp. Chem. 31, 1561 (2010)]
JOURNAL OF COMPUTATIONAL CHEMISTRY 32(1):183-184.

Kneller, GR, Baczynski, K, and Pasenkiewicz-Gierula, M (2011).
Consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results
J. Chem. Phys. 135:141105 .

Calandrini, V, Abergel, D, and Kneller, GR (2010).
Fractional protein dynamics seen by NMR spectroscopy: Relating molecular dynamics simulation and experiment
J. Chem. Phys. 133:145101.

Hinsen, K (2010).
A scientific model for free will is impossible
PNAS 107:E149.

Hinsen, K (2010).
Computer code: incentives needed
Nature 468:753.

Hinsen, K (2010).
Economic growth: indicators not targets
Nature 468:370.

Hinsen, K, Beaumont, E, Fournier, B, and Lacapère, J (2010).
From electron microscopy maps to atomic structures using normal mode-based fitting
In: Membrane protein structure determination, edited by J-J Lacapère. Humana Press, pages 237--258.

Kneller, GR and Calandrini, V (2010).
Self-similar dynamics of proteins under hydrostatic pressure - computer simulations and experiments
Biochimica et Biophysica Acta 1804:56-62.

Thiruvathukal, GK, Hinsen, K, Läufer, K, and Kaylor, J (2010).
Virtualization for computational scientists
Computing in Science & Engineering 12(4):52--61.

Calandrini, V, Sutmann, G, Deriu, A, and Kneller, GR (2009).
Rigid Molecule Approximation in Memory Function-based Models for Molecular Liquids: Application to Liquid Water
Z. Phys. Chem. 223:957-978.

Calligari, PA, Kneller, GR, Giansanti, A, P, A, Porrello, A, and Bocedi, A1 (2009).
Group-1 and group-2 neuraminidases: Screw motion analysis reveals fine structural changes induced by binding with oseltamivir.
Biophysical Chemistry 141(1):117-123.

Fourme, R, Ascone, I, and Kneller, GR (2009).
New Trends in High-pressure Molecular Biophysics
Synchrotron Radiation News 22(5):39-41.

Hinsen, K (2009).
The promises of functional programming
Computing in Sciencee & Engineering 11(4):86--90.

Hinsen, K (2009).
Physical arguments for distance-weighted interactions in elastic network models for proteins
PNAS 106(45):E128.

Hinsen, K and Kneller, GR (2009).
Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study
J. Chem. Phys 131(4):045104.

Hinsen, K, Läufer, K, and Thiruvathukal, GK (2009).
Essential tools: version control systems
Computing in Sciencee & Engineering 11(6):84--90.

Horvath, D and Kneller, GR (2009).
A least-constraint principle for population dynamics and reaction kinetics: Modeling entropy-controlled chemical hypercycles
J .Chem. Phys. 131:171101.