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On the force field optimisation of [Formula: see text] -lactam cores using the force field Toolkit

When employing molecular dynamics (MD) simulations for computer-aided drug design, the quality of the used force fields is highly important. Here we present reparametrisations of the force fields for the core molecules from 9 different [Formula: see text] -lactam classes, for which we utilized the f...

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Detalles Bibliográficos
Autores principales:	Wu, Qiyang, Huang, Tianyang, Xia, Songyan, Otto, Frank, Lee, Tzong-Yi, Huang, Hsien-Da, Chiang, Ying-Chih
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9399072/ https://www.ncbi.nlm.nih.gov/pubmed/35819650 http://dx.doi.org/10.1007/s10822-022-00464-3

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