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Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential
Molecular dynamics (MD) simulations employing classical force fields (FFs) have been widely used to model molecular systems. The important ingredient of the current FFs, atomic charge, remains fixed during MD simulations despite the atomic environment or local geometry changes. This approximation hi...
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| Publicado no: | J Phys Chem Lett |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7384396/ https://ncbi.nlm.nih.gov/pubmed/31865706 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.9b03489 |
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