Interactions of isoorientin and its Semi-synthetic analogs with human serum albumin

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

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

<i>PRODRG</i>: a tool for high-throughput crystallography of protein–ligand complexes

Alexander W. Schüttelkopf, Daan M. F. van Aalten · Acta Crystallographica Section D Biological Crystallography · 2004 · 4.8K citations · Full text

Life Sciences, Medicinal Chemistry, Computational Chemistry +16

Using circular dichroism spectra to estimate protein secondary structure

Norma J. Greenfield · Nature Protocols · 2006 · 4K citations · Full text

Life Sciences, Biochemistry, Biophysics +14

Structural Basis of the Drug-binding Specificity of Human Serum Albumin

J. Ghuman, Patricia A. Zunszain, I. Petitpas et al. · Journal of Molecular Biology · 2005 · 1.9K citations

Life Sciences, Biochemistry, Pharmaceutics +12