Molecular Simulation Studies in Material and Biological Sciences de Kholmirzo Kholmurodov

Molecular Simulation Studies in Material and Biological Sciences

Kholmirzo Kholmurodov

Book & CD. Computer molecular simulations of complex multi-particle 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 book presents leading international research in this dynamic field.

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Preface; Molecular Dynamic Simulation of Bio- and Nanostructures; Quantum Biophysics With Linear-Scaling Electronic Structure Methods; Computer Simulations of Model Lipid Membranes; Computational Membranology: Molecular Dynamic Study of Phospholipid Membranes; Effects of the Temperature and Unsaturation on the Structure and Dynamics Properties of Unsaturated Lipid Monolayers: Molecular Dynamics Simulations; Chebyshev Polynomial Expansion Method For Nano-Quantum Systems; First Principles Molecular Dynamics Calculation For Planetary And Earth Sciences: MgSi03 Post-Perovskite and CH4 Hydrate; Molecular Dynamics Simulation and Experimental Studies on the Visual Pigment Rhodopsin: Multiple Conformational States and Structural Changes; Study of Cluster State of Fullerenes In Solutions: Current Status And Prospects; Organisation of Solvent at Interface with Fullerene in Solutions C60/carbon~Disulfide by Molecular Dynamics Simulations; MD Simulations on a Flexible Chain Polyethilene: the effect of the Electrostatic Forces in the Density-Temperature Behaviour; Multiscale Implementation of Fast Multipole Method;; Sequencing Analysis of Mutant Allele (CDC28-srm) of Protein Kinase (CDC28) and Molecular Dynamics Study of Glycine-Rich Loop in Wild Type and Mutant Allele (G16S) of (CDK2) as Model; A Protein-Like Behaviour of a Flexible Chain Polyethylene: Molecular Dynamics Simulations With a Water; Simulation of Non-linear Process of Distribution of Elastic Perturbations in the Molecular Chain of Polymeric Crystallite; Index.