Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases

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

<i>Coot</i>: model-building tools for molecular graphics

Paul Emsley, Kevin Cowtan · Acta Crystallographica Section D Biological Crystallography · 2004 · 31K citations · Full text

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 29.2K citations · Full text

New Functionals, Complementary Functionals, Engineering +16

<i>PHENIX</i>: a comprehensive Python-based system for macromolecular structure solution

Paul D. Adams, Pavel V. Afonine, G. Bunkóczi et al. · Acta Crystallographica Section D Biological Crystallography · 2010 · 24.1K citations · Full text

X-ray Crystallography, Structural Bioinformatics, Biomolecular Structure Prediction +14

<i>Phaser</i>crystallographic software

Airlie J. McCoy, Ralf W. Grosse‐Kunstleve, Paul D. Adams et al. · Journal of Applied Crystallography · 2007 · 20.6K citations · Full text