Efficient Maintenance and Update of Nonbonded Lists in Macromolecular Simulations

[Image: see text] Molecular mechanics and dynamics simulations use distance based cutoff approximations for faster computation of pairwise van der Waals and electrostatic energy terms. These approximations traditionally use a precalculated and periodically updated list of interacting atom pairs, kno...

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Autores principales: Chowdhury, Rezaul, Beglov, Dmitri, Moghadasi, Mohammad, Paschalidis, Ioannis Ch., Vakili, Pirooz, Vajda, Sandor, Bajaj, Chandrajit, Kozakov, Dima
Formato: Artigo
Lenguaje:Inglês
Publicado: American Chemical Society 2014
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC4196749/
https://ncbi.nlm.nih.gov/pubmed/25328494
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400474w
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