Computer Modeling in Molecular Biophysics and Nanomedical Applications

Dear Colleagues,

The next year marks 50 years of molecular dynamics (MD) modeling of polymers and biopolymers, since the first paper on this topic was published in 1972. It was a preprint devoted to the classical molecular dynamics simulation of a linear polymer chain using the bead-rod model (Balabaev N.K., Grivtsov A.G., Shnol E.E. Numerical experiments on modeling the motion of molecules. Part III. Isolated polymer chain. Preprint No. 4 of the Institute of Applied Mathematics of the Academy of Sciences of the USSR, Moscow, 1972, 38 pages. A short version of this work was published later as Balabaev NK, Grivtsov AG, Shnol EE, Numerical modeling of a linear polymer chain. Academy of Sciences of the USSR, 1975, v. 220, No. 5, pp. 1096-1098). Over the next 50 years, the method of MD modeling of polymer and biopolymer systems has become the leading method for the theoretical study of the properties of these systems in silico.

With this Special Issue, we would like to celebrate the 50th anniversary of the molecular dynamics of polymer and biopolymer systems by publishing new articles devoted to both the general problems and results of modeling the structure, mobility, and self-organization of macromolecular systems (including protein folding), and the results of modeling intended for solving applied biomedical problems  (for example, the development of novel carriers for the delivery of drugs and genetic material, for the creation of new biocompatible scaffolds and biocomposites).

We would like to see in this issue not only reviews and articles on the elaboration and application of the classical molecular dynamics method, but also on the elaboration and use of its variants (Rahman–Parinello MD, non-equilibrium MD (NEMD), controlled molecular dynamics (SMD), etc.) as well as papers on other numerical methods for studying the structure, mobility, and self-organization of various polymer and biopolymer molecular systems.

Prof. Dr. Igor Neelov
Guest Editor

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