Pharmacological Enhancement of α-Glucosidase by the Allosteric Chaperone N-acetylcysteine

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

Natural Sciences, Chemistry, Physics +17

LINCS: A linear constraint solver for molecular simulations

Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 17.1K citations

Natural Sciences, Chemistry, Physics +14

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 16K citations · Full text

Natural Sciences, Chemistry, High-performance Computing +17

The missing term in effective pair potentials

Herman J. C. Berendsen, J. Raúl Grigera, Tjerk P. Straatsma · The Journal of Physical Chemistry · 1987 · 13.4K citations

Natural Sciences, Chemistry, Analytical Chemistry +9

Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models

Shuichi Miyamoto, Peter A. Kollman · Journal of Computational Chemistry · 1992 · 7.6K citations

Natural Sciences, Physics, Computational Chemistry +13