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Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy Calculations

It is of great interest in modern drug design to accurately calculate the free energies of protein-ligand or nucleic acid-ligand binding. MM-PBSA (Molecular Mechanics-Poisson Boltzmann Surface Area) and MM-GBSA (Molecular Mechanics-Generalized Born Surface Area) have gained popularity in this field....

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Wang, Junmei, Hou, Tingjun
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2012
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3360827/
https://ncbi.nlm.nih.gov/pubmed/22497310
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300064d
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