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Alexander V. Nemukhin,Bella L. Grigorenko,Igor V. Polyakov,Sofya V. Lushchekina
We illustrate modern modeling tools applied in the computational design of drugs acting as covalent inhibitors of enzymes. We take the Main protease (Mpro) from the SARS-CoV-2 virus as an important present-day representative. In this work, we c...
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Maria G. Khrenova,Vladimir G. Tsirelson,Alexander V. Nemukhin
Molecular dynamics simulations with the QM(DFT)/MM potentials are utilized to discriminate between reactive and nonreactive complexes of the SARS-CoV-2 main protease and its substrates. Classification of frames along the molecular dynamic traje...
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Bella L. Grigorenko,Vladimir A. Mironov,Igor V. Polyakov,Alexander V. Nemukhin
Pág. 62 - 66
Quantum chemistry methods are applied to obtain numerical solutions of the Schr¨odinger equation for molecular systems. Calculations of transitions between electronic states of large molecules present one of the greatest challenges in this field which re...
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Alexander V. Nemukhin,Igor V. Polyakov,Alexander I. Moskovsky
Pág. 48 - 54
Numerical solution of the quantum mechanical Schrödinger equation is required to model electronic excitations in the light-harvesting photosynthetic complexes composed of up to millions of atoms. We demonstrate that the modern supercomputers can be used ...
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