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Force fields for small molecules

Molecular dynamics (MD) simulations have been widely applied to computer-aided drug design (CADD). While MD has been used in a variety of applications, such as free energy perturbation and long-time simulations, the accuracy of the results from those methods depends strongly on the force field used....

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Methods Mol Biol
Hauptverfasser: Lin, Fang-Yu, MacKerell, Alexander D.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2019
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6733265/
https://ncbi.nlm.nih.gov/pubmed/31396898
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/978-1-4939-9608-7_2
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