Exact and Effective Pair-Wise Potential for Protein-Ligand Interactions Obtained from a Semiempirical Energy Partition

Exact and Effective Pair-Wise Potential for Protein-Ligand Interactions Obtained from a Semiempirical Energy Partition

In this work, the partition method introduced by Carvalho and Melo was used to study the complex between Cucurbita maxima trypsin inhibitor (CMTI-I) and glycerol at the AM1 level. An effective potential, combining non-bonding and polarization plus charge transfer (PLCT) terms, was introduced to eval...

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Bibliographic Details
Main Authors: André Melo, André T. Puga, Alexandre R. F. Carvalho
Format: Article
Language:English
Published: MDPI AG 2008-09-01
Series:International Journal of Molecular Sciences
Subjects:
Protein-ligand interactions
energy partition scheme
association processes
stabilization energy
quantum partition of molecules
semiempirical methods
Online Access:http://www.mdpi.com/1422-0067/9/9/1652/

Internet

http://www.mdpi.com/1422-0067/9/9/1652/

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