The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: Formulation and tests of the analytical derivatives

Patricia Amara, Martin J. Field, Cristobal Alhambra, Jiali Gao

Research output: Contribution to journalArticlepeer-review

96 Scopus citations

Abstract

Hybrid quantum mechanical (QM) and molecular mechanical (MM) potentials are becoming increasingly important for studying condensed-phase systems but one of the outstanding problems in the field has been how to treat covalent bonds between atoms of the QM and MM regions. Recently, we presented a generalized hybrid orbital (GHO) method that was designed to tackle this problem for hybrid potentials using semiempirical QM methods [Gao et al. (1998) J Phys Chem A 102: 4714-4721]. We tested the method on some small molecules and showed that it performed well when compared to the purely QM or MM potentials. In this article, we describe the formalism for the determination of the GHO energy derivatives and then present the results of more tests aimed at validating the model. These tests, involving the calculation of the proton affinities of some model compounds and a molecular dynamics simulation of a protein, indicate that the GHO method will prove useful for the application of hybrid potentials to solution-phase macromolecular systems.

Original languageEnglish (US)
Pages (from-to)336-343
Number of pages8
JournalTheoretical Chemistry Accounts
Volume104
Issue number5
DOIs
StatePublished - Aug 2000

Keywords

  • Analytic first derivatives
  • Geometry optimization
  • Hybrid method
  • Molecular dynamics
  • Protein simulation

Fingerprint Dive into the research topics of 'The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: Formulation and tests of the analytical derivatives'. Together they form a unique fingerprint.

Cite this