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 …

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 …

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 …

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 …

The dependence of the melting temperature versus the pressure under static conditions and
under shock-wave compression of aluminum was calculated by molecular-dynamic …

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 …

This paper presents the results of calculating the thermodynamic properties of aluminum,
copper, and their binary alloys under isothermal and shock compression. The calculations …

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 …

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 …

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 …