In this book, original papers have been collected to demonstrate the efficient use of computer molecular dynamics simulation methods for the studying of nascale phemena in the materials and life sciences. This book discusses modern molecular simulation methods for the study of molecular shape and properties in protein and polymer engineering, drugs and materials design, structure-function relationships, and related issues. This book contains the Proceedings of the MSSMBS-2014 and DSCMBS-2014 International Workshops which have been organised by the Joint Institute for Nuclear Research, the Institute of Bioorganic Chemistry of the Russian Academy of Sciences and S.U. Umarov Physical-Technical Institute of the Academy of Sciences of the Republic of Tajikistan. The research topics discussed in the MSSMBS'14 & DSCMBS'14 International Workshops are as follows: computer molecular simulation methods and approaches; molecular dynamics and Monte-Carlo techniques; modelling of biological molecules; physical and biochemical systems; material fabrication and design; drug design in medicine; computational and computing physics, chemistry, biology and medicine; GPU accelerated molecular dynamics and related techniques.
Kholmirzo T. Kholmurodov graduated with honors from the Tajik State University in 1981. He fulfilled his graduate diploma project at the Joint Institute for Nuclear Research (JINR) in Dubna, Moscow region, Russia. From JINR, he received his PhD (its russian equivalent called Candidate) degree in 1988 and Doctor's (actually, the second doctoral) degree in 1997 - both in Physical and Mathematical Sciences. Since 2014, he has been holding the position of the Leading Scientific Researcher at the Department of Neutron Investigations of Condensed Matter, Frank Laboratory of Neutron, JINR. He was a visiting professor at Nagoya University (1997-1998), worked at RIKEN (The Institute of Physical and Chemical Research, Japan, 1998-2003); and was a member of the Japanese Physical Society (2000-2003) and Computation Collaborative Project 5 (the United Kingdom).Computational skills: Molecular Dynamics (MD) simulations and techniques combined with neutron scattering methods; Fortran, C programming languages; experience of work with AMBER, DL-POLY, etc. general purpose software; visualization tools for the efficient performing of MD research; networking and OS. Current research interests: Molecular dynamics of nano-sized systems combined with neutron scattering methods.