Search Results - "Kutov, D.C."

Density functional modeling of structural and electronic properties of amorphous high temperature oxides by Sulimov, V.B., Kutov, D.C., Sulimov, A.V., Grigoriev, F.V., Tikhonravov, A.V.

“…•Amorphous SiO2,ZrO2,HfO2 are obtained by DFT melt-quench for various melt T.•Melt threshold T is found for a given heat/cool rate separating types of…”
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Docking and other computing tools in drug design against SARS-CoV-2 by Sulimov, A.V., Ilin, I.S., Tashchilova, A.S., Kondakova, O.A., Kutov, D.C., Sulimov, V.B.

“…The use of computer simulation methods has become an indispensable component in identifying drugs against the SARS-CoV-2 coronavirus. There is a huge body of…”
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Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7 by Sulimov, A. V., Kutov, D. C., Katkova, E. V., Sulimov, V. B.

“…Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking…”
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