Enhanced GROMACS: toward a better numerical simulation framework

Differential Evolution – A Simple and Efficient Heuristic for global Optimization over Continuous Spaces

Rainer Storn, Kenneth V. Price · Journal of Global Optimization · 1997 · 28.7K citations

Natural Sciences, Mathematics, Optimization +12

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

Natural Sciences, Biophysics, Chemistry +17

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

No free lunch theorems for optimization

David H. Wolpert, William G. Macready · IEEE Transactions on Evolutionary Computation · 1997 · 13.9K citations

Computing, Computer Science, Mathematics +12

The Phyre2 web portal for protein modeling, prediction and analysis

Lawrence A. Kelley, Stefans Mezulis, Christopher M. Yates et al. · Nature Protocols · 2015 · 10.2K citations · Full text

Life Sciences, Biochemistry, Bioinformatics +6