PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.1K citations

Numerical Analysis, Cartesian Equations, Engineering +11

Handbook of chemistry and physics

Journal of the Franklin Institute · 1930 · 11.7K citations

Engineering, Natural Sciences, Applied Physics +4

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

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

David Weininger · Journal of Chemical Information and Computer Sciences · 1988 · 7.3K citations

Engineering, Media Standards, Bibliometrics +18

WHAT IF: A molecular modeling and drug design program

Gert Vriend · Journal of Molecular Graphics · 1990 · 3.5K citations

Molecular Pharmacology, Drug Design Program, Drug Design +6