Models in Bioscience & Materials Research de Kholmirzo Kholmurodov

Models in Bioscience & Materials Research

Kholmirzo Kholmurodov

This book provides an overview on different aspects of materials science and biological research. It outlines the current state and prospects of computer molecular simulation studies covering a broad spectrum of problems in modern physics, biochemistry, and nanotechnology. Topics discussed include molecular dynamics simulations of proteins mutation transition effects in protein structures and Monte-Carlo simulations of radiation-induced mutations. Novel MD computing methods and modern communication architectures are also mentioned.

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Cuprins

Preface; Introduction; Ab Initio Molecular-Dynamics Study of Nonequilibrium Phenomena in Disordered Materials; MD Studies of the Structural & Diffusion Properties of Formamide/Water & Ethanol/Water Mixtures on Titanium & Platinum Surfaces; Salt Effects on Folding of Villin Headpiece Subdomain HP36 Studied by Generalized-Ensemble Simulations; Anisotropic Electrostatics Approaches in Description of Halogen Bonding within Intermolecular Potentials; The Study of Phase Diagram of the Surfactant/Water System by Molecular Dynamics Simulation; All-Atom Multibaric-Multithermal Molecular Dynamics Simulations of Proteins; Probing Free Energy of Transmembrane Helix-Helix Association via a Novel Single-Residue Based Approach; Hydrogen-Bond Networks as Structure-Determining Conjugated Systems; Development & Application of Fragment-Based Electronic Structure Calculation Method for Biomolecules; Molecular Dynamics Simulations for Small-Angle Neutron Scattering: Scattering Length Density Spatial Distributions for Mono-Carboxylic Acids in d-Decalin; Computational Design of Small Peptide Inhibitors of Protein-Protein Interactions in CRK-SH2 Mediated Intracellular Signaling; Molecular Dynamics Simulations of the DNA Interaction with Metallic Nanoparticles & TiO2 Surfaces; Index.