Computational Materials and Biological Sciences

2015.

Ответственный редактор: K. Kholmirzo T.

In this book, original papers have been collected to demonstrate the efficient use of computer molecular dynamics simulation methods for the studying of nanoscale phenomena 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 organized 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; modeling 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. (Imprint: Nova).

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Phase diagrams of gas hydrates: molecular simulation studies

Smirnov G. S., Стегайлов В. В., , in: Computational Materials and Biological Sciences.: [б.и.], 2015. P. 175–185.

In this work, we perform coexistence simulations of methane hydrates for pressures up to 5000 bar for different water models. We calculate the kinetic stability boundary of the superheated metastable sI structure and analyze the effects of the heating rate, system size and cage occupancy. We also report molecular dynamics simulation of several possible structuresfor ...

Добавлено: 12 мая 2016 г.

Molecular–Dynamics Based Insights into the Problem of Graphite Melting

Orekhov N., Стегайлов В. В., , in: Computational Materials and Biological Sciences.: [б.и.], 2015.

The experimental data on graphite melting temperature remain poorly determined despite the long history of investigations. The experimental results of several works cover the wide span from 3800 to 5000 K that isan essentially larger uncertainty than the errors of individual experiments. In this work we deploy the molecular dynamics (MD) method to study the ...

Добавлено: 12 мая 2016 г.

Lipid environment promotes dimerization of transmembrane helices

Кузнецов А. С., Polyansky A., Volynsky P. и др., , in: Computational Materials and Biological Sciences.: [б.и.], 2015. P. 139–150.

Membrane receptors are among the most important molecules in the cell. Their functioning determines the response of the cell to the external conditions. Also, they provide cellular communication and recognitionmechanisms. So, their proper functioning is a vital question of life. There is a lot of data today about these receptors. Many three-dimensional (3D) structures are ...

Добавлено: 12 мая 2016 г.