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E-raamat: Models in Bioscience and Materials Research: Molecular Dynamics and Related Techniques

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  • Formaat: 226 pages
  • Ilmumisaeg: 01-Jul-2013
  • Kirjastus: Nova Science Publishers Inc
  • ISBN-13: 9781628080551
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Models in Bioscience and Materials Research: Molecular Dynamics and Related TechniquesSuurem pilt
  • Formaat: 226 pages
  • Ilmumisaeg: 01-Jul-2013
  • Kirjastus: Nova Science Publishers Inc
  • ISBN-13: 9781628080551
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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.
Preface ix
Molecular Dynamics Models in Biosciences and Materials Research: An Introduction xiii
Chapter 1 Ab Initio Molecular-Dynamics Study of Nonequilibrium Phenomena in Disordered Materials
1(12)
Satoshi Ohmura
Kiyonobu Nagaya
Fuyuki Shimojo
Makoto Yao
Chapter 2 MD Studies of the Structural and Diffusion Properties of Formamide/Water and Ethanol/Water Mixtures on Titanium and Platinum Surfaces
13(22)
Ermuhammad Dushanov
Kholmirzo Kholmurodov
Kenji Yasuoka
Evgenii Krasavin
Chapter 3 Salt Effects on Folding of Villin Headpiece Subdomain HP36 Studied by Generalized-Ensemble Simulations
35(14)
Takao Yoda
Yuji Sugita
Yuko Okamoto
Chapter 4 Anisotropic Electrostatics Approaches in Description of Halogen Bonding within Intermolecular Potentials
49(22)
Oleg I. Titov
Dmitry A. Shulga
Vladimir A. Palyulin
Nikolai S. Zefirov
Chapter 5 The Study of Phase Diagram of the Surfactant/Water System by Molecular Dynamics Simulation
71(8)
Aran A. Shahinyan
L. H. Arsenyan
A. H. Poghosyan
Chapter 6 All-Atom Multibaric-Multithermal Molecular Dynamics Simulations of Proteins
79(18)
Hisashi Okumura
Chapter 7 Probing Free Energy of Transmembrane Helix-Helix Association via a Novel Single-Residue Based Approach
97(12)
Andrey S. Kuznetsov
Pavel E. Volynsky
Roman G. Efremov
Chapter 8 Hydrogen-Bond Networks as Structure-Determining Conjugated Systems
109(20)
Yulia V. Novakovskaya
Chapter 9 Development and Application of Fragment-Based Electronic Structure Calculation Method for Biomolecule
129(10)
Tomoki Kobori
Takao Otsuka
Shinji Tsuneyuki
Makoto Taiji
Chapter 10 Molecular Dynamics Simulations for Small-Angle Neutron Scattering: Scattering Length Density Spatial Distributions for Mono-carboxylic Acids in d-Decalin
139(16)
Roman A. Eremin
Kholmirzo T. Kholmurodov
Viktor I. Petrenko
Laszlo Rosta
Mikhail V. Avdeev
Chapter 11 Computational Design of Small Peptide Inhibitors of Protein-Protein Interactions in CRK-SH2 Mediated Intracellular Signaling
155(12)
Junya Yamagishi
Noriaki Okimoto
Takuma Kasai
Atsushi Suenaga
Mariko Okada
Akira Imamoto
Makoto Taiji
Chapter 12 Molecular Dynamics Simulations of the DNA Interaction with Metallic Nanoparticles and TiO2 Surfaces
167(34)
Kholmirzo T. Kholmurodov
Ermuhammad B. Dushanov
Evgenii A. Krasavin
Hagar K. Hassan
Hadeer A. ElHabashy
Ahmed Galal
Nasser H. Sweilam
Kenji Yasuoka
Index 201
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