Molecular simulation in material and biological research
著者
書誌事項
Molecular simulation in material and biological research
Nova Science Publishers, c2009
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注記
Includes index
内容説明・目次
内容説明
This important book focuses on the different aspects of molecular simulation in material and biological research, on the computational and theoretical studies of atomic and molecular interactions, dynamics in between atoms, molecules, ions, clusters and surfaces, with emphasis on bio-molecular protein simulation including: Protein modelling; Drug design; Simulation of liquids; Liquid crystals, polymer systems; Simulation of radiation-induced damages and mutations; Quantum biophysics, electronic structure of macromolecules; Parallel computing for the chemical physics and bio-molecular studies.
目次
- Preface
- Computer Molecular Simulation Studies in Material and Biological Sciences: An Introduction
- Microbubbles: from Mechanical Stability to Hybrid Simulation
- Theoretical Characterization of Bathorhodopsin
- Using Special-Purpose and Video-Game Computers for Accelerating Molecular Dynamics Simulations
- A Route to Molecular Electrostatics through Atomic Charges Generated by Means of Fast and Robust Empirical Schemes
- Molecular Dynamics Study of Retinitis Pigmentosa: Rhodopsin Mutation E181K
- MD Simulations on Parallel Computing Clusters with Different Communication Architectures
- Molecular Dynamics Study of the CDK2 -- Cyclin A Interface in the Kinase Gly16Ser and Arg274Gln Mutants
- MD Simulations of Nano- and Biostructures: Cluster-Surface Interaction and Protein Mutation Transition
- Finding Low-Energy Configurations of Copper-Based Bulk Metallic Glasses using Minima Hopping Global Optimization Method
- Index.
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