David E. Shaw

Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Richard A. Friesner, Jay L. Banks, Robert B. Murphy et al. · Journal of Medicinal Chemistry · 2004 · 9.9K citations

Life Sciences, Biophysics, Medicinal Chemistry +17

Improved side‐chain torsion potentials for the Amber ff99SB protein force field

Kresten Lindorff‐Larsen, Stefano Piana, Kim Palmö et al. · Proteins Structure Function and Bioinformatics · 2010 · 6.3K citations · Full text

Natural Sciences, Biochemistry, Biophysics +17

Molecular dynamics---Scalable algorithms for molecular dynamics simulations on commodity clusters

K. J. Bowers, Federico D. Sacerdoti, John K. Salmon et al. · 2006 · 2.5K citations

Computing, Computer Science, High-performance Computing +17

A hierarchical approach to all‐atom protein loop prediction

Matthew P. Jacobson, David L. Pincus, Chaya S. Rapp et al. · Proteins Structure Function and Bioinformatics · 2004 · 2.5K citations

Life Sciences, Bioinformatics, Biophysics +17

How Fast-Folding Proteins Fold

Kresten Lindorff‐Larsen, Stefano Piana, Ron O. Dror et al. · Science · 2011 · 2K citations

Life Sciences, Biophysics, Molecular Biology +15