GROMACS: fast, flexible, and free D Van Der Spoel, B Hess, E Lindahl, AE Mark, G Groenhof, ... J. Comput. Chem 26 (16), 1701-1718, 2005 | 16947 | 2005 |
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation B Hess, C Kutzner, D Spoel, E Lindahl J. Chem. Theory. Comput 4, 435-447, 2008 | 16555 | 2008 |
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 | 10533 | 1995 |
GROMACS 3.0: a package for molecular simulation and trajectory analysis E Lindahl, B Hess, D Van Der Spoel Molecular modeling annual 7, 306-317, 2001 | 7776 | 2001 |
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 | 7305 | 2013 |
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 | 2407 | 2000 |
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 | 1476 | 2010 |
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 | 1245 | 2006 |
GROMACS user manual version 3.2 D van der Spoel, E Lindahl, B Hess, AR van Buuren, E Apol, ... Nijenborgh 4, 9747, 2004 | 921 | 2004 |
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 | 794 | 2016 |
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 | 779 | 2012 |
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 | 752 | 1998 |
Gromacs-a parallel computer for molecular-dynamics simulations H Bekker, HJC Berendsen, EJ Dijkstra, S Achterop, R Vondrumen, ... 4th international conference on computational physics (PC 92), 252-256, 1993 | 602 | 1993 |
the GROMACS development team MJ Abraham, D Van Der Spoel, E Lindahl, B Hess GROMACS user manual version 5 (2), 2016, 2016 | 569* | 2016 |
A temperature predictor for parallel tempering simulations A Patriksson, D van der Spoel Physical Chemistry Chemical Physics 10 (15), 2073-2077, 2008 | 545 | 2008 |
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 | 527 | 2002 |
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 | 488 | 2006 |
Atomic-scale visualization of inertial dynamics AM Lindenberg, J Larsson, K Sokolowski-Tinten, KJ Gaffney, C Blome, ... Science 308 (5720), 392-395, 2005 | 419 | 2005 |
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 | 362 | 2000 |
Clocking femtosecond X rays AL Cavalieri, DM Fritz, SH Lee, PH Bucksbaum, DA Reis, J Rudati, ... Physical review letters 94 (11), 114801, 2005 | 361 | 2005 |