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A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers

[Image: see text] Accurate and fast evaluation of electrostatic interactions in molecular systems is one of the most challenging tasks in the rapidly advancing field of macromolecular chemistry and drug design. Electrostatic interactions are of crucial importance in biological systems. They are well...

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Detalles Bibliográficos
Autores principales:	Kumar, Prashant, Bojarowski, Sławomir A., Jarzembska, Katarzyna N., Domagała, Sławomir, Vanommeslaeghe, Kenno, MacKerell, Alexander D., Dominiak, Paulina M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985931/ https://www.ncbi.nlm.nih.gov/pubmed/24803869 http://dx.doi.org/10.1021/ct4011129

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