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Benchmark assessment of molecular geometries and energies from small molecule force fields

Background: Force fields are used in a wide variety of contexts for classical molecular simulation, including studies on protein-ligand binding, membrane permeation, and thermophysical property prediction. The quality of these studies relies on the quality of the force fields used to represent the s...

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Detalles Bibliográficos
Autores principales: Lim, Victoria T., Hahn, David F., Tresadern, Gary, Bayly, Christopher I., Mobley, David L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: F1000 Research Limited 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7863993/
https://www.ncbi.nlm.nih.gov/pubmed/33604023
http://dx.doi.org/10.12688/f1000research.27141.1