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Mathematical Modeling
Inclusion of the most important multi-particle interactions in the AMBER force field and optimization of energy parameters of the revised force field
S. A. Garbuzinskiya, B. T. Matkarimovb, A. V. Finkelsteina a Institute of Protein Research, Russian Academy of Sciences, Pushchino, Moscow Region, 142290 Russia
b National Laboratory Astana, Nazarbayev University, Astana, Kazakhstan
Abstract:
A new functional form for force field of non-covalent interactions is developed. Besides traditional members, it involves induced (by partial charges) polarization of all atoms as well as three-particle dispersion interactions of atoms with covalent bonds. The corresponding new members are added to a standard AMBER force field. Within this unified functional form of the force field, parameters of all types of non-covalent interactions are optimized using data on molecular crystals. A noticeable increase in correlation coefficient between calculated and experimental energy of cohesion of molecules in molecular crystals is shown.
Key words:
non-covalent atom-atom interactions, three-particle interactions, polarizability, partial charges, “atom-covalent bond” interaction, molecular crystals, energy of cohesion.
Received 08.12.2015, Published 24.12.2015
Citation:
S. A. Garbuzinskiy, B. T. Matkarimov, A. V. Finkelstein, “Inclusion of the most important multi-particle interactions in the AMBER force field and optimization of energy parameters of the revised force field”, Mat. Biolog. Bioinform., 10:2 (2015), 580–592
Linking options:
https://www.mathnet.ru/eng/mbb246 https://www.mathnet.ru/eng/mbb/v10/i2/p580
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