Calculations of interactions in biomolecular systems: comparison of quantum and classical approaches

Authors

  • Z.G. Bazhanova Lomonosov Moscow State University
  • M.G. Khrenova Lomonosov Moscow State University
  • A.V. Nemukhin Lomonosov Moscow State University

Keywords:

quantum-chemical calculations, QM/MM, intermolecular interactions

Abstract

Methodical aspects of molecular mechanics, quantum chemistry, and combined quantum mechanics/molecular mechanics (QM/MM) approaches are discussed with respect to the intermolecular interaction calculations between some aminoacids (arginine, histidine, and serine) and water molecules. Calculations are implemented on the supercomputer SKIF-MGU «Chebyshev» by using the density functional theory to describe quantum subsystems. Some practical recommendations are formulated on the basis of numerical results.

Author Biographies

Z.G. Bazhanova

M.G. Khrenova

A.V. Nemukhin

References

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Published

14-06-2011

How to Cite

Бажанова З., Хренова М., Немухин А. Calculations of Interactions in Biomolecular Systems: Comparison of Quantum and Classical Approaches // Numerical Methods and Programming (Vychislitel’nye Metody i Programmirovanie). 2011. 12. 298-302

Issue

Section

Section 1. Numerical methods and applications