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ABSTRACT:
SUBMITTER: Carvalho AR
PROVIDER: S-EPMC2635750 | biostudies-literature | 2008 Sep
REPOSITORIES: biostudies-literature
Carvalho Alexandre R F ARF Puga André T AT Melo André A
International journal of molecular sciences 20080902 9
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 evaluate the magnitude of the interaction between each amino acid and the ligand. In this case study, the nonbonding-PLCT non-compensation characterizes the stabilization energy of the association process ...[more]