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Analysis and Elimination of a Bias in Targeted Molecular Dynamics Simulations of Conformational Transitions: Application to Calmodulin
The popular targeted molecular dynamics (TMD) method for generating transition paths in complex biomolecular systems is revisited. In a typical TMD transition path, the large-scale changes occurring early, and the small-scale changes tend to occur later. As a result, the order of events in the compu...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3406239/ https://ncbi.nlm.nih.gov/pubmed/22409258 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp212634z |
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