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Systematic Dissociation Pathway Searches Guided by Principal Component Modes
We introduce a novel method, Pathway Search guided by Internal Motions (PSIM), that efficiently finds molecular dissociation pathways of a ligand–receptor system with guidance from principal component (PC) modes obtained from molecular dynamics (MD) simulations. Modeling ligand–receptor dissociation...
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| 出版年: | J Chem Theory Comput |
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| 主要な著者: | , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2017
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5920795/ https://ncbi.nlm.nih.gov/pubmed/28418661 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b01204 |
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