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01.Building Materials: Properties, Performance and Applications
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Molecular Simulation Studies in Materials and Biological Sciences - International Workshop
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Editors: Kholmirzo T. Kholmurodov (Joint Institute for Nuclear Research - Dubna, Russia)
Book Description:
Computer molecular simulations of complex multiparticle systems play a fascinating role in fundamental physics, biochemical and life sciences. Having an increasingly significant impact on many applied industries, especially in modern biophysical and nanotechnological areas, molecular simulation provides a set of tools for predicting many functional properties of molecular systems.
The chemical, pharmaceutical, materials and related industries - all share the computer molecular simulation methods. The molecular simulation studies cover different fields of either biological processes - protein folding and electron densities of DNA and proteins, or thin film formations and surface-cluster phenomena in nanoelectronics, synthetic copolymers and biopolymer design in biochemistry, so on. Practically all of the world's present supercomputers and many specially developed high performance computing clusters over the world are performing molecular simulations or are aimed on these needs. This new book presents leading international research in this dynamic field.

Table of Contents:

Chapter 1.-Molecular Dynamic Simulation of Bio- and Nanostructures}; pp. 1-2
(Konstantin Shaitan*)

Chapter 2.-Quantum Biophysics With Linear-Scaling Electronic Structure Methods; pp. 3-13
(Fabio Pichierri*)

Chapter 3.-Computer Simulations of Model Lipid Membranes; pp. 15-29
(A.L.Rabinovic,P.O. Ripatti and N.K. Balabaev)

Chapter 4.-Computational Membranology: Molecular Dynamic Study of Phospholipid Membranes; pp. 31-39
(A.A. Shahinyan, K.A. Shahinyanet, A.H. Poghosyan and G.A. Yeghiazaryan)

Chapter 5.-Effects of the Temperature and Unsaturation on the Structure and Dynamics Properties of Unsaturated Lipid Monolayers: Molecular Dynamics Simulations; pp. 41-52
(V.V. Kornilov, N.K. Balabaev and A.L. Rabinovich)

Chapter 6.-Chebyshev Polynomial Expansion Method For Nano-Quantum Systems; pp. 53-66
(Toshiaki Iitaka and Toshiaki Ebisuzaki)

Chapter 7.-First Principles Molecular Dynamics Calculation For Planetary And Earth Sciences: MgSiO$_3$ Post-Perovskite and CH$_4$ Hydrate; pp. 67-83
(Toshiaki Iitaka)

Chapter 8.-Molecular Dynamics Simulation and Experimental Studies on the Visual Pigment Rhodopsin: Multiple Conformational States and Structural Changes; pp. 85-113
(Kh. T. Kholmurodov,T.B. Feldman and M.A. Ostrovsky)

Chapter 9.-Study of Cluster State of Fullerenes In Solutions: Current Status And Prospects; pp. 115-128
(M.V. Avdeev, T.V.Tropin, and V.L. Aksenov )

Chapter 10.-Organization of Solvent at Interface With Fullerene In~Solutions~C60/carbon~Disulfide by Molecular~Dynamics~Simulations; pp. 129-134
(A.Yu. Teterev, V.L. Aksenov, M.V. Avdeev and Kh. T. Kholmurodov)

Chapter 11.-MD Simulations on a Flexible Chain Polyethilene: the effect of the Electrostatic Forces in the Density-Temperature Behavior; pp. 135-146
(D.A. Kretov and K.T. Kholmurodov)

Chapter 12.-Multiscale Implementation of Fast Multipole Method;
pp. 147-159
(Mikhali Altaisky, Victor Krylov, and Kholmirzo Kholmurodov)

Chapter 13.-Sequencing Analysis of Mutant Allele {em CDC28-srm} of Protein Kinase {em CDC28} and Molecular Dynamics Study of Glycine-Rich Loop in Wild Type and Mutant Allele {em G16S} of {em CDK2} as Model; pp. 161-172
(N.A.Koltovaya, D.A. Kretov, Kh. T. Kholmurodov and A.S. Guerasimova)

Chapter 14.-A Protein-Like Behavior of a Flexible Chain Polyethylene: Molecular Dynamics Simulations With a Water; pp. 173-182
(D.A. Kretov, and K.T. Kholmurodov )

Chapter 15.-Simulation of Nonlinear Process of Distribution of Elastic Perturbations in the Molecular Chain of Polymeric Crystallite; pp. 183-187
(E. Dushanov and U. Gafurov)


   Binding: Hardcover
   Pub. Date: 2007
   ISBN: 1-59454-607-x
   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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Molecular Simulation Studies in Materials and Biological Sciences - International Workshop