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


  • Z.G. Bazhanova
  • M.G. Khrenova
  • A.V. Nemukhin


quantum-chemical calculations
intermolecular interactions


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.





Section 1. Numerical methods and applications

Author Biographies

Z.G. Bazhanova

M.G. Khrenova

A.V. Nemukhin


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