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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of bonded parameters and partial atomic charges
Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug candidates interacting with biological systems. In these simulations, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matchi...
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| 主要な著者: | , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2012
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3528813/ https://ncbi.nlm.nih.gov/pubmed/23145473 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci3003649 |
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