Theoretical evaluation of suspected enzymatic hydrolysis of Novichok agents

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +13

Electrostatics of nanosystems: Application to microtubules and the ribosome

Nathan Baker, David Sept, Simpson Joseph et al. · Proceedings of the National Academy of Sciences · 2001 · 7.3K citations · Full text

Natural Sciences, Biophysics, Molecular Biology +16

PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

T. J. Dolinsky, Paul Czodrowski, Hui Li et al. · Nucleic Acids Research · 2007 · 2K citations · Full text

Life Sciences, Biochemistry, Biophysics +17

Inactivation of organophosphorus nerve agents by the phosphotriesterase from Pseudomonas diminuta

David P. Dumas, H. D. Durst, Wayne G. Landis et al. · Archives of Biochemistry and Biophysics · 1990 · 251 citations

Life Sciences, Microbiology, Toxicology +7