Quantum mechanical map for protein-ligand binding with application to β-trypsin/benzamidine complex

Da W. Zhang, Yun Xiang, Ai M. Gao, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

The benchmark ab initio computation of interaction energies for β-trypsin/benzamidine binding at Hartree-Fock level was reported. Thus, the full ab initio computation was made possible by applying a recently developed molecular fractionation with conjugate caps (MFCC) method. The MFCC method was linear scaling, computationally efficient, and particularly suitable for calculating interaction energy of biopolymers on multiprocessor computer systems.

Original languageEnglish (US)
Pages (from-to)1145-1148
Number of pages4
JournalJournal of Chemical Physics
Volume120
Issue number3
DOIs
StatePublished - Jan 15 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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