|
|
|
|
|
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...
ver más
|
|
|
|
|
|
|
|
|
|
|
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...
ver más
|
|
|
|
|
|
|
|
|
|
|
Ekaterina O. Tyutlyaeva,Alexander A. Moskovsky,Igor O. Odintsov,Sergey S. Konyukhov,Alexey A. Poyda,Mikhail N. Zhizhin,Igor V. Polyakov
Pág. 15 - 23
A wide range of modern system architectures and platforms targeted for different algorithms and application areas is now available.Even general-purpose systems have advantages in some computation areas and bottlenecks in another. Scientific applications ...
ver más
|
|
|
|
|
|
|
|
|
|
|
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 ...
ver más
|
|
|
|
|
|