David van der Spoel
David van der Spoel
Professor of Biology, Uppsala University
Verifierad e-postadress på xray.bmc.uu.se
TitelCiteras avÅr
GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation
B Hess, C Kutzner, D Van Der Spoel, E Lindahl
Journal of chemical theory and computation 4 (3), 435-447, 2008
120952008
GROMACS: fast, flexible, and free
D Van Der Spoel, E Lindahl, B Hess, G Groenhof, AE Mark, ...
Journal of computational chemistry 26 (16), 1701-1718, 2005
97142005
GROMACS: a message-passing parallel molecular dynamics implementation
HJC Berendsen, D van der Spoel, R van Drunen
Computer physics communications 91 (1-3), 43-56, 1995
66611995
GROMACS 3.0: a package for molecular simulation and trajectory analysis
E Lindahl, B Hess, D Van Der Spoel
Molecular modeling annual 7 (8), 306-317, 2001
65532001
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
S Pronk, S Páll, R Schulz, P Larsson, P Bjelkmar, R Apostolov, MR Shirts, ...
Bioinformatics 29 (7), 845-854, 2013
43972013
Potential for biomolecular imaging with femtosecond X-ray pulses
R Neutze, R Wouts, D Van der Spoel, E Weckert, J Hajdu
Nature 406 (6797), 752-757, 2000
18382000
Femtosecond diffractive imaging with a soft-X-ray free-electron laser
HN Chapman, A Barty, MJ Bogan, S Boutet, M Frank, SP Hau-Riege, ...
Nature Physics 2 (12), 839-843, 2006
10112006
g_wham A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
JS Hub, BL De Groot, D Van Der Spoel
Journal of chemical theory and computation 6 (12), 3713-3720, 2010
7912010
A systematic study of water models for molecular simulation: derivation of water models optimized for use with a reaction field
D van der Spoel, PJ van Maaren, HJC Berendsen
The Journal of chemical physics 108 (24), 10220-10230, 1998
5861998
Gromacs user manual version 4.0
D van der Spoel, E Lindahl, B Hess, AR Van Buuren, E Apol, ...
Nijenborgh 4, 9747, 2005
5512005
Force field benchmark of organic liquids: density, enthalpy of vaporization, heat capacities, surface tension, isothermal compressibility, volumetric expansion coefficient, and …
C Caleman, PJ van Maaren, M Hong, JS Hub, LT Costa, D van der Spoel
Journal of chemical theory and computation 8 (1), 61-74, 2012
4362012
Efficient docking of peptides to proteins without prior knowledge of the binding site
C Hetényi, D Van Der Spoel
Protein science 11 (7), 1729-1737, 2002
4222002
A temperature predictor for parallel tempering simulations
A Patriksson, D van der Spoel
Physical Chemistry Chemical Physics 10 (15), 2073-2077, 2008
3772008
Gromacs user manual version 3.2
D van der Spoel, E Lindahl, B Hess, AR Van Buuren, E Apol, ...
Nijenborgh 4, 9747, 2004
373*2004
Atomic-scale visualization of inertial dynamics
AM Lindenberg, J Larsson, K Sokolowski-Tinten, KJ Gaffney, C Blome, ...
Science 308 (5720), 392-395, 2005
3532005
Molecular dynamics simulations of dodecylphosphocholine micelles at three different aggregate sizes: micellar structure and chain relaxation
DP Tieleman, D Van der Spoel, HJC Berendsen
The Journal of Physical Chemistry B 104 (27), 6380-6388, 2000
3202000
Clocking femtosecond X rays
AL Cavalieri, DM Fritz, SH Lee, PH Bucksbaum, DA Reis, J Rudati, ...
Physical review letters 94 (11), 114801, 2005
3112005
Dynamic properties of water/alcohol mixtures studied by computer simulation
EJW Wensink, AC Hoffmann, PJ van Maaren, D van der Spoel
The Journal of chemical physics 119 (14), 7308-7317, 2003
2802003
Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media
D van der Spoel, PJ van Maaren, P Larsson, N Tîmneanu
The Journal of Physical Chemistry B 110 (9), 4393-4398, 2006
2782006
Water determines the structure and dynamics of proteins
MC Bellissent-Funel, A Hassanali, M Havenith, R Henchman, P Pohl, ...
Chemical reviews 116 (13), 7673-7697, 2016
2772016
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Artiklar 1–20