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Computer Design for New Drugs and Materials: Molecular Dynamics of Nanoscale Phenomena
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Editors: Kholmirzo T. Kholmurodov (FLNP (Frank Laboratory of Neutron Physics), JINR (Joint Institute of Nuclear Research), Moscow, Russia)
Book Description:
In this book, chapters from multiple experts have been collected that demonstrate the efficient use of the computer molecular dynamics (MD) simulation methods for the studying of nanoscale phenomena in materials and life sciences. This volume contains the Proceedings of the International Symposium KSCMBS-2016 Khujand Symposium on Computational Materials and Biological Sciences (10th Japan-Russia Workshop on Molecular Simulation Studies in Materials and Biological Sciences), which was organized by the Frank Laboratory of Neutron Physics (FLNP), Joint Institute for Nuclear Research (JINR), Dubna, Russian Federation and Khujand State University named after Academician B. Gafurov, The Ministry of Education and Science of The Republic of Tajikistan (HGU, RT) from September 24-28, 2016 in Khujand, Tajikistan. It is remarkable that the first chapter opening this book is contributed by C. Arnarez and S.J. Marrink, representatives of the same faculty from the University of Groningen in the Netherlands, where Prof. Bernard L. Feringa won the 2016 Nobel Prize in Chemistry "for the design and synthesis of molecular machines" (nanomotors and nanorobots), which are the actual topics of the current KSCMBS-2016 Japan-Russia-Tajikistan International Symposium. In the first chapter, C. Arnarez and S.J. Marrink have developed a computational “microscopy” approach based on a coarse-grained molecular dynamics simulation to study the mitochondrial membranes. The developed method is capable of simulating the cell membranes and efficiently capturing the interplay between the lipids and proteins at a spatio-temporal resolution, which is unmatched by other methods. The other interesting chapters of the book provide very broad and useful information to the readers by demonstrating the clear examples of how modern state-of-the-art molecular dynamics modeling can provide a molecular level of insight into the organization and dynamics of the atomic/molecular processes in nanosystems, cell membranes, lipids, and proteins through new materials, exploring and new drug design. (Imprint: Nova)

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Table of Contents:
Preface

Introduction

Chapter 1. Computational Microscopy of Mitochondrial Membranes (pp. 1-20)
(Clement Arnarez and Siewert J. Marrink)

Chapter 2. Integrative Method for Finding Antimalarials Using In Silico Approach (pp. 21-58)
(Pawan Kumar, Ashutosh Shandilya, Bhyravabhotla Jayaram and Indira Ghosh)

Chapter 3. Mesoscale Modelling for the Lubrication Mechanism of Human Joints (pp. 59-72)
(Mitsuhiro Matsumoto, Kojiro Sano and Kisuke Inoue)

Chapter 4. The Structural and Dynamic Properties of Lipid Bilayers Exhibit Concordant Changes: MD Simulations (pp. 73-88)
(Daria V. Pyrkova and Roman G. Efremov)

Chapter 5. A Molecular Basis of Protein-Protein Interactions in Membranes: A Computational Investigation (pp. 89-108)
(Andrey S. Kuznetsov, Pavel E. Volynsky and Roman G. Efremov)

Chapter 6. MD Simulation of Sandwiched Liquid Evaporation (pp. 109-122)
(Takashi Ao and Mitsuhiro Matsumoto)

Chapter 7. Molecular Dynamic Simulations of Hybrid Halide Perovskites: The Effect of Bond Rigidness and Heating on Structural Properties (pp. 123-148)
(Kholmirzo Kholmurodov, Khaiyom Rahmonov, Mekhrdod Subhoni Qurboniyon, Elkhan Hamzin, Meir Erdauletov, Mahabbat Nurqasimova, Tatyana Zelenyak, Alexander Doroschkevich, Pavel Gladishev and Tomoyuki Yamamoto)

Chapter 8. Pyrimidine-Purine and CPD-Purine Interactions in the DNA Repairing Process (pp. 149-160)
(Ermuhammad B. Dushanov and Kholmirzo T. Kholmurodov)

Chapter 9. Nonlinear Dynamics of One-Dimensional Anisotropic Heisenberg Ferromagnetics (pp. 161-172)
(Mekhrdod Subhoni Qurboniyon and Farhod Rahimi)

Chapter 10. Modelling of Nonequilibrium Chemo-Electronic Conversion of Water Adsorption on the Surface of Yttria-Stabilized Zirconia: Experimental Preparation and Problem Overview (pp. 173-188)
(A. S. Doroshkevich, A. I. Lyubchyk, A. K. Islamov, A. A. Nabiyev, V. A. Turchenko, V. A. Glazunova, T. Yu. Zelenyak, V. V. Burkhovetskiy, A. V. Shylo, A. V. Saprykina, O. S. Lygina, S. B. Lyubchyk, T. E. Konstantinova, V. I. Bodnarchuk, S. Ohmura and Kh. T. Kholmurodov)

Chapter 11. Brownian Dynamics Study of the Complex Formation of Proteins Plastocyanin and Cytochrome f (pp. 189-206)
(Ilya B. Kovalenko, Anna M. Abaturova, Olga S. Knyazeva, Vladimir V. Fedorov, Sergei S. Khruschev, Galina Yu. Riznichenko and Andrei B. Rubin)

Chapter 12. X-Ray Absorption Near-Edge Structure Measurements and First-Principles Density Functional Theory Calculations for Local Environment Analysis of Trace Elements in Bioceramics (pp. 207-218)
(Kazuhiko Kawabata and Tomoyuki Yamamoto)

About the Editor (pp. 219-220)

Index (pp. 221)

Total Pages: 231

   Series:
      Nanotechnology Science and Technology
      Computer Science, Technology and Applications
   Binding: Hardcover
   Pub. Date: 2017 – 3rd Quarter
   Pages: 6x9 - NBC-C
   ISBN: 978-1-53612-082-0
   Status: AV
  
Status Code Description
AN Announcing
FM Formatting
PP Page Proofs
FP Final Production
EP Editorial Production
PR At Prepress
AP At Press
AV Available
  
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Computer Design for New Drugs and Materials: Molecular Dynamics of Nanoscale Phenomena