Inhibition versus Potentiation of Ligand-Gated Ion Channels Can Be Altered by a Single Mutation that Moves Ligands between Intra- and Intersubunit Sites

UCSF Chimera—A visualization system for exploratory research and analysis

Eric F. Pettersen, Thomas D. Goddard, Conrad C. Huang et al. · Journal of Computational Chemistry · 2004 · 47.8K citations

Computing, Bioinformatics, Visualization +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

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry · 1998 · 10.8K citations

Life Sciences, Bioinformatics, Molecular Biology +17

Crystal structure of an ACh-binding protein reveals the ligand-binding domain of nicotinic receptors

Katjuša Brejc, Willem J. van Dijk, Remco V. Klaassen et al. · Nature · 2001 · 1.8K citations

Life Sciences, Biophysics, Molecular Biology +17

Refined Structure of the Nicotinic Acetylcholine Receptor at 4Å Resolution

Nigel Unwin · Journal of Molecular Biology · 2004 · 1.6K citations

Life Sciences, Biochemistry, Neuroscience +12