Вычислительные методы и приложения

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

Z. G. Bazhanova^a, M. G. Khrenova^b, A. V. Nemukhin<sup>b

a</sup> M.V. Lomonosov Moscow State University, Research Computing Center
^b M. V. Lomonosov Moscow State University, Department of Chemistry

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.

Keywords: quantum-chemical calculations; QM/MM; intermolecular interactions.

UDC: 544.15