Geodesic
Calculations of interactions in biomolecular systems: comparison
Numerical methods and programming, Tome 12 (2011) no. 2, pp. 298-302

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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. 
@article{VMP_2011_12_2_a9,
     author = {Z. G. Bazhanova and M. G. Khrenova and A. V. Nemukhin},
     title = {Calculations of interactions in biomolecular systems: comparison},
     journal = {Numerical methods and programming},
     pages = {298--302},
     publisher = {mathdoc},
     volume = {12},
     number = {2},
     year = {2011},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMP_2011_12_2_a9/}
}
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Z. G. Bazhanova; M. G. Khrenova; A. V. Nemukhin. Calculations of interactions in biomolecular systems: comparison. Numerical methods and programming, Tome 12 (2011) no. 2, pp. 298-302. http://geodesic.mathdoc.fr/item/VMP_2011_12_2_a9/