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CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application

Advanced free energy perturbation molecular dynamics (FEP/MD) simulation methods are available to accurately calculate absolute binding free energies of protein-ligand complexes. However, these methods rely on several sophisticated command scripts implementing various biasing energy restraints to en...

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Autors principals: Jo, Sunhwan, Jiang, Wei, Lee, Hui Sun, Roux, Benoît, Im, Wonpil
Format: Artigo
Idioma:Inglês
Publicat: 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3557591/
https://ncbi.nlm.nih.gov/pubmed/23205773
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300505n
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