Studying the binding interactions of allosteric agonists and antagonists of the CXCR4 receptor

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 · 35.1K citations · Full text

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Alexander D. MacKerell, Donald Bashford, M. Bellott et al. · The Journal of Physical Chemistry B · 1998 · 14.4K citations

Engineering, Molecular Biology, Computational Chemistry +17

Comparative Protein Modelling by Satisfaction of Spatial Restraints

Andrej Săli, Tom L. Blundell · Journal of Molecular Biology · 1993 · 13K citations

Engineering, Comparative Protein Modelling, Protein Folding +8

The protein data bank: A computer-based archival file for macromolecular structures

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

Structural Bioinformatics, Biomolecular Structure Prediction, Protein Folding +13

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Johann Gasteiger, Mario Marsili · Tetrahedron · 1980 · 4.1K citations

Physics, Electron Spectroscopy, Natural Sciences +5