Molecular quantum mechanics to biodynamics: Essential connections

Michael E. Colvin, Christopher J. Cramer, Clifford E. Dykstra, Jan H. Jensen, Samuel Krimm, Jean Louis Rivail, Ajit J. Thakkar, Manuel Yáñez

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Computational tools and the underlying theoretical framework for direct simulation of complex molecular behavior have become extremely sophisticated. Nevertheless, further improvements in speed, accuracy, and usability can be expected. The future application of these tools to chemical, biochemical, and materials problems needs to be critically considered in any new developmental work, for it is important to understand the role of detailed information all the way down to the quantum mechanical level. To what extent information from the most fundamental treatments, particularly molecular electronic structure theory, needs to be incorporated should be assessed. This report offers several perspectives on the connections and developments that exist now and that may be ahead.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume764
Issue number1-3
DOIs
StatePublished - May 30 2006

Keywords

  • Biomolecular simulation
  • Model potentials
  • Molecular mechanics
  • Solvent effects

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    Colvin, M. E., Cramer, C. J., Dykstra, C. E., Jensen, J. H., Krimm, S., Rivail, J. L., Thakkar, A. J., & Yáñez, M. (2006). Molecular quantum mechanics to biodynamics: Essential connections. Journal of Molecular Structure: THEOCHEM, 764(1-3), 1-8. https://doi.org/10.1016/j.theochem.2006.01.037