Three-dimensional protein structure prediction: Methods and computational strategies
A long standing problem in structural bioinformatics is to determine the three-dimensional (3-
D) structure of a protein when only a sequence of amino acid residues is given. Many …
D) structure of a protein when only a sequence of amino acid residues is given. Many …
[HTML][HTML] Molecular dynamics simulation of the shock response of materials: A tutorial
The aim of this Tutorial is to help new researchers understand how to perform molecular
dynamics (MD) simulations of the shock response of materials and to provide a brief …
dynamics (MD) simulations of the shock response of materials and to provide a brief …
A review on computational software tools for drug design and discovery
In the current era of modern drug design & development via computer-aided drug design,
the potential role of computational software tools is widely enlarged in use. Computer-based …
the potential role of computational software tools is widely enlarged in use. Computer-based …
Catalytic chameleon dendrimers
M Shema-Mizrachi, GM Pavan, E Levin… - Journal of the …, 2011 - ACS Publications
Dendrimers with boronic ester end-groups and an iron porphyrin core were synthesized and
characterized. The dendrimer termini were reversibly exchanged by the addition of …
characterized. The dendrimer termini were reversibly exchanged by the addition of …
Molecular-dynamics study melting aluminum at high pressures
SA Gubin, IV Maklashova, AA Selezenev, SA Kozlova - Physics Procedia, 2015 - Elsevier
The dependence of the melting temperature versus the pressure under static conditions and
under shock-wave compression of aluminum was calculated by molecular-dynamic …
under shock-wave compression of aluminum was calculated by molecular-dynamic …
Molecular dynamics simulation of rapid solidification of aluminum under pressure
A Sarkar, P Barat, P Mukherjee - International Journal of Modern …, 2008 - World Scientific
Molecular dynamics simulation study based on the EAM potential is carried out to
investigate the effect of pressure on the rapid solidification of Aluminum. The radial …
investigate the effect of pressure on the rapid solidification of Aluminum. The radial …
Calculation of Thermodynamic Properties of Metals and Their Binary Alloys by the Perturbation Theory
YA Bogdanova, SA Gubin, IV Maklashova - Metals, 2021 - mdpi.com
This paper presents the results of calculating the thermodynamic properties of aluminum,
copper, and their binary alloys under isothermal and shock compression. The calculations …
copper, and their binary alloys under isothermal and shock compression. The calculations …
Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures
SA Kozlova, SA Gubin, IV Maklashova… - Russian Journal of …, 2017 - Springer
Molecular dynamic simulations of isothermal compression parameters are performed for a
hexanitrohexaazaisowurtzitane single crystal (C 6 H 6 O 12 N 12) using a modified ReaxFF …
hexanitrohexaazaisowurtzitane single crystal (C 6 H 6 O 12 N 12) using a modified ReaxFF …
The Hugoniot adiabat of crystalline copper based on molecular dynamics simulation and semiempirical equation of state
SA Gubin, IV Maklashova… - Journal of Physics …, 2018 - iopscience.iop.org
The molecular dynamics (MD) method was used for prediction of properties of copper under
shock-wave compression and clarification of the melting region of crystal copper. The …
shock-wave compression and clarification of the melting region of crystal copper. The …
An ONIOM study on the enantioselective Diels–Alder reaction catalyzed by SiO2–Immobilized chiral oxazaborolidinium cation
The mechanism and enantioselectivity of the Diels–Alder reaction between 2-methyl-1, 3-
butadiene and 2, 3-dimethyl-1, 4-benzoquinone catalyzed by SiO2-supported chiral cationic …
butadiene and 2, 3-dimethyl-1, 4-benzoquinone catalyzed by SiO2-supported chiral cationic …