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Article

Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems.

Journal of molecular graphics & modelling - 1 Jan 2000

Marelius J, Kolmodin K, Feierberg I, Aqvist J

Abstract excerpt

A new molecular dynamics program for free energy calculations in biomolecular systems is presented. It is principally designed for free energy perturbation simulations, empirical valence bond calculations, and binding affinity estimation by linear interaction energy methods. Evaluation of ligand-binding selectivity and free energy profiles for nucleophile activation in two protein tyrosine phosphatases as well as...

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PMID: 10522241
DOI: 10.1016/s1093-3263(98)80006-5

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026. Manifest publication-graph-cohort-2026-09-05.1.

Source receipt: pubmed, retrieved 5 Sept 2026.

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