| GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl SoftwareX 1, 19-25, 2015 | 18603 | 2015 |
| LINCS: a linear constraint solver for molecular simulations B Hess, H Bekker, HJC Berendsen, JGEM Fraaije Journal of computational chemistry 18 (12), 1463-1472, 1997 | 17601 | 1997 |
| 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 | 16848 | 2008 |
| 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 | 16754 | 2005 |
| 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 | 7955 | 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 | 7524 | 2013 |
| P-LINCS: A parallel linear constraint solver for molecular simulation B Hess Journal of chemical theory and computation 4 (1), 116-122, 2008 | 3492 | 2008 |
| GROMACS: fast, flexible, and free DVD Spoel, E Lindahl, B Hess, G Groenhof, AE Mark, HJC Berendsen J Comput Chem 26 (16), 1701-1718, 2005 | 1903 | 2005 |
| Implementation of the CHARMM force field in GROMACS: analysis of protein stability effects from correction maps, virtual interaction sites, and water models P Bjelkmar, P Larsson, MA Cuendet, B Hess, E Lindahl Journal of chemical theory and computation 6 (2), 459-466, 2010 | 1095 | 2010 |
| Tackling exascale software challenges in molecular dynamics simulations with GROMACS S Páll, MJ Abraham, C Kutzner, B Hess, E Lindahl Solving Software Challenges for Exascale: International Conference on …, 2015 | 1092 | 2015 |
| Improving efficiency of large timescale molecular dynamics simulations of hydrogen-rich systems KA Feenstra, B Hess, HJC Berendsen J Comput Chem 20, 786-798, 1999 | 1000 | 1999 |
| Determining the shear viscosity of model liquids from molecular dynamics simulations B Hess The Journal of chemical physics 116 (1), 209-217, 2002 | 866 | 2002 |
| GROMACS user manual version 3.2 D van der Spoel, E Lindahl, B Hess, AR Van Buuren, E Apol, ... Nijenborgh 4, 9747, 2004 | 861 | 2004 |
| A flexible algorithm for calculating pair interactions on SIMD architectures S Páll, B Hess Computer Physics Communications 184 (12), 2641-2650, 2013 | 660 | 2013 |
| the GROMACS development team MJ Abraham, D Van Der Spoel, E Lindahl, B Hess GROMACS user manual version 5 (4), 2016 | 476 | 2016 |
| Convergence of sampling in protein simulations B Hess Physical Review E 65 (3), 031910, 2002 | 453 | 2002 |
| Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS S Páll, A Zhmurov, P Bauer, M Abraham, M Lundborg, A Gray, B Hess, ... The Journal of Chemical Physics 153 (13), 2020 | 442 | 2020 |
| Hydration thermodynamic properties of amino acid analogues: a systematic comparison of biomolecular force fields and water models B Hess, NFA van der Vegt The journal of physical chemistry B 110 (35), 17616-17626, 2006 | 385 | 2006 |
| Similarities between principal components of protein dynamics and random diffusion B Hess Physical Review E 62 (6), 8438, 2000 | 352 | 2000 |
| GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers, SoftwareX. 1–2 (2015) 19–25 MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl | 339 | 2015 |
