Soft docking an L and a D peptide to an anticholera toxin antibody using internal coordinate mechanics

Equation of State Calculations by Fast Computing Machines

N. Metropolis, Arianna W. Rosenbluth, M. N. Rosenbluth et al. · The Journal of Chemical Physics · 1953 · 37.1K citations

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Comparative Protein Modelling by Satisfaction of Spatial Restraints

Andrej Šali, Tom L. Blundell · Journal of Molecular Biology · 1993 · 13.2K citations

Life Sciences, Biochemistry, Bioinformatics +11

LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions

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Life Sciences, Biochemistry, Molecular Biology +14

ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

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Life Sciences, Biophysics, Molecular Biology +16

Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

Frank A. Momany, R. F. McGuire, Antony W. Burgess et al. · The Journal of Physical Chemistry · 1975 · 1.5K citations

Life Sciences, Biochemistry, Chemistry +16