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Multi-Site λ-dynamics for simulated Structure-Activity Relationship studies
Multi-Site λ-dynamics (MSλD) is a new free energy simulation method that is based on λ-dynamics. It has been developed to enable multiple substituents at multiple sites on a common ligand core to be modeled simultaneously and their free energies assessed. The efficacy of MSλD for estimating relative...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3223982/ https://ncbi.nlm.nih.gov/pubmed/22125476 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200444f |
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