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Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber
We present the three-dimensional molecular theory of solvation (also known as 3D-RISM) coupled with molecular dynamics (MD) simulation by contracting solvent degrees of freedom, accelerated by extrapolating solvent-induced forces and applying them in large multi-time steps (up to 20 fs) to enable si...
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| Main Authors: | , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2861832/ https://ncbi.nlm.nih.gov/pubmed/20440377 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900460m |
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