A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/MM calculations

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

Research output: Contribution to journalArticlepeer-review

481 Scopus citations

Abstract

A generalized hybrid orbital (GHO) method has been developed at the semiempirical level in combined quantum mechanical and molecular mechanical (QM/MM) calculations. In this method, a set of hybrid orbitals is placed on the boundary atom between the QM and MM fragments, and one of the hybrid orbitals participates in the SCF calculation for the atoms in the QM region. The GHO method provides a well-defined potential energy surface for a hybrid QM/MM system and is a significant improvement over the "link-atom" approach by saturating the QM valencies with hydrogen atoms. The method has been tested on small molecules and yields reasonable structural, energetic, and electronic results in comparison with the results of the corresponding QM and MM approximations. The GHO method will greatly increase the applicability of combined QM/ MM methods to systems comprising large molecules, such as proteins.

Original languageEnglish (US)
Pages (from-to)4714-4721
Number of pages8
JournalJournal of Physical Chemistry A
Volume102
Issue number24
DOIs
StatePublished - Jun 11 1998

Fingerprint

Dive into the research topics of 'A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/MM calculations'. Together they form a unique fingerprint.

Cite this