|
|
|
|
|
Valeri Poltev, Victor M. Anisimov, Veronica Dominguez, Andrea Ruiz, Alexandra Deriabina, Eduardo Gonzalez, Dolores Garcia and Francisco Rivas
Deciphering the contribution of DNA subunits to the variability of its 3D structure represents an important step toward the elucidation of DNA functions at the atomic level. In the pursuit of that goal, our previous studies revealed that the essential co...
ver más
|
|
|
|
|
|
|
|
|
|
|
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
|
|
|
|
|
|
|
|
|
|
|
David Ehrenberg, Nils Krause, Mattia Saita, Christian Bamann, Rajiv K. Kar, Kirsten Hoffmann, Dorothea Heinrich, Igor Schapiro, Joachim Heberle and Ramona Schlesinger
Channelrhodopsins (ChRs) belong to the unique class of light-gated ion channels. The structure of channelrhodopsin-2 from Chlamydomonas reinhardtii (CrChR2) has been resolved, but the mechanistic link between light-induced isomerization of the chromophor...
ver más
|
|
|
|
|
|
|
|
|
|
|
Roman F. Nalewajski
Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy compon...
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
|
|
|
|
|
|
|
|
|
|
|
Sofya V. Lushchekina,Galina F. Makhaeva,Dana A. Novichkova,Irina V. Zueva,Nadezhda V. Kovaleva,Rudy R. Richardson
Pág. 89 - 97
Molecular docking is one of the most popular tools of molecular modeling. However, in certain cases, like development of inhibitors of cholinesterases as therapeutic agents for Alzheimer's disease, there are many aspects, which should be taken into accou...
ver más
|
|
|
|
|
|
|
|
|
|
|
Giovanni Ciccotti and Mauro Ferrario
A dynamical system submitted to holonomic constraints is Hamiltonian only if considered in the reduced phase space of its generalized coordinates and momenta, which need to be defined ad hoc in each particular case. However, specially in molecular simula...
ver más
|
|
|
|
|
|
|
|
|
|
|
Karsten Andrae, Stefan Merkel, Vedat Durmaz, Konstantin Fackeldey, Robert Köppen, Marcus Weber and Matthias Koch
Ergopeptides, like ergocornine and a-ergocryptine, exist in an S- and in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Furthermore...
ver más
|
|
|
|
|
|