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19982007
most citedEfficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

128 citations · 253 across the 4 of their papers we have counts for

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Showing 2005Show all

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q-bio.BM2005

Definition of Systematic, Approximately Separable and Modular Internal Coordinates (SASMIC) for macromolecular simulation

Pablo Echenique, J. L. Alonso

A set of rules is defined to systematically number the groups and the atoms of organic molecules and, particularly, of polypeptides in a modular manner. Supported by this numeratio…