Molecular Simulation Studies In Material And Biological Sciences
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Molecular Simulation Studies In Material And Biological Sciences
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Author : Kholmirzo Kholmurodov
language : en
Publisher: Nova Publishers
Release Date : 2007
Molecular Simulation Studies In Material And Biological Sciences written by Kholmirzo Kholmurodov and has been published by Nova Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with Science categories.
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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Author :
language : en
Publisher:
Release Date : 2012
written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Science categories.
Molecular Simulation Studies In Materials And Biological Sciences
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Author : K. T. Kholmurodov
language : en
Publisher:
Release Date : 2006-01-01
Molecular Simulation Studies In Materials And Biological Sciences written by K. T. Kholmurodov and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-01-01 with categories.
Computational Materials And Biological Sciences
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Author : Kholmirzo T. Kholmurodov
language : en
Publisher:
Release Date : 2015
Computational Materials And Biological Sciences written by Kholmirzo T. Kholmurodov and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with SCIENCE categories.
In this book, original papers have been collected to demonstrate the efficient use of computer molecular dynamics simulation methods for the studying of nanoscale phenomena in the materials and life sciences. This book discusses modern molecular simulation methods for the study of molecular shape and properties in protein and polymer engineering, drugs and materials design, structure-function relationships, and related issues. This book contains the Proceedings of the MSSMBS-2014 and DSCMBS-2014 International Workshops which have been organized by the Joint Institute for Nuclear Research, the Institute of Bioorganic Chemistry of the Russian Academy of Sciences and S.U. Umarov Physical-Technical Institute of the Academy of Sciences of the Republic of Tajikistan. The research topics discussed in the MSSMBS'14 & DSCMBS'14 International Workshops are as follows: computer molecular simulation methods and approaches; molecular dynamics and Monte-Carlo techniques; modeling of biological molecules; physical and biochemical systems; material fabrication and design; drug design in medicine; computational and computing physics, chemistry, biology and medicine; GPU accelerated molecular dynamics and related techniques.
Models In Bioscience And Materials Research
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Author : Kholmirzo T. Kholmurodov
language : en
Publisher: Nova Science Publishers
Release Date : 2013
Models In Bioscience And Materials Research written by Kholmirzo T. Kholmurodov and has been published by Nova Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Biology categories.
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.
Molecular Simulations
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Author : Saman Alavi
language : en
Publisher: John Wiley & Sons
Release Date : 2020-06-29
Molecular Simulations written by Saman Alavi and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-29 with Technology & Engineering categories.
Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
Molecular Simulation In Material And Biological Research
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Author : Kholmirzo Kholmurodov
language : en
Publisher:
Release Date : 2009
Molecular Simulation In Material And Biological Research written by Kholmirzo Kholmurodov and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009 with Intermolecular forces categories.
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.
Computer Design For New Drugs And Materials
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Author : Kholmirzo T. Kholmurodov
language : en
Publisher: Nova Science Publishers
Release Date : 2017
Computer Design For New Drugs And Materials written by Kholmirzo T. Kholmurodov and has been published by Nova Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017 with Computer-aided design categories.
In this book, chapters from multiple experts have been collected that demonstrate the efficient use of the computer molecular dynamics (MD) simulation methods for the studying of nanoscale phenomena in materials and life sciences. This volume contains the Proceedings of the International Symposium KSCMBS-2016 Khujand Symposium on Computational Materials and Biological Sciences (10th Japan-Russia Workshop on Molecular Simulation Studies in Materials and Biological Sciences), which was organized by the Frank Laboratory of Neutron Physics (FLNP), Joint Institute for Nuclear Research (JINR), Dubna, Russian Federation and Khujand State University named after Academician B Gafurov, The Ministry of Education and Science of The Republic of Tajikistan (HGU, RT) from 24-28 September 2016 in Khujand, Tajikistan. It is remarkable that the first chapter opening this book is contributed by C Arnarez and S J Marrink, representatives of the same faculty from the University of Groningen in the Netherlands, where Professor Bernard L Feringa won the 2016 Nobel Prize in Chemistry "for the design and synthesis of molecular machines" (nanomotors and nanorobots), which are the actual topics of the current KSCMBS-2016 Japan-Russia-Tajikistan International Symposium. In the first chapter, C Arnarez and S J Marrink have developed a computational microscopy approach based on a coarse-grained molecular dynamics simulation to study the mitochondrial membranes. The developed method is capable of simulating the cell membranes and efficiently capturing the interplay between the lipids and proteins at a spatio-temporal resolution, which is unmatched by other methods. The other interesting chapters of the book provide very broad and useful information to the readers by demonstrating the clear examples of how modern state-of-the-art molecular dynamics modelling can provide a molecular level of insight into the organisation and dynamics of the atomic/molecular processes in nanosystems, cell membranes, lipids, and proteins through new materials, exploring and new drug design.
Simulations In Nanobiotechnology
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Author : Kilho Eom
language : en
Publisher: CRC Press
Release Date : 2011-10-19
Simulations In Nanobiotechnology written by Kilho Eom and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-19 with Science categories.
Until the late 20th century, computational studies of biomolecules and nanomaterials had considered the two subjects separately. A thorough presentation of state-of-the-art simulations for studying the nanoscale behavior of materials, Simulations in Nanobiotechnology discusses computational simulations of biomolecules and nanomaterials together. The book gives readers insight into not only the fundamentals of simulation-based characterizations in nanobiotechnology, but also in how to approach new and interesting problems in nanobiotechnology using basic theoretical and computational frameworks. Presenting the simulation-based nanoscale characterizations in biological science, Part 1: Describes recent efforts in MD simulation-based characterization and CG modeling of DNA and protein transport dynamics in the nanopore and nanochannel Presents recent advances made in continuum mechanics-based modeling of membrane proteins Summarizes theoretical frameworks along with atomistic simulations in single-molecule mechanics Provides the computational simulation-based mechanical characterization of protein materials Discussing advances in modeling techniques and their applications, Part 2: Describes advances in nature-inspired material design; atomistic simulation-based characterization of nanoparticles’ optical properties; and nanoparticle-based applications in therapeutics Overviews of the recent advances made in experiment and simulation-based characterizations of nanoscale adhesive properties Suggests theoretical frameworks with experimental efforts in the development of nanoresonators for future nanoscale device designs Delineates advances in theoretical and computational methods for understanding the mechanical behavior of a graphene monolayer The development of experimental apparatuses has paved the way to observing physics at the nanoscale and opened a new avenue in the fundamental understanding of the physics of various objects such as biological materials and nanomaterials. With expert contributors from around the world, this book addresses topics such as the molecular dynamics of protein translocation, coarse-grained modeling of CNT-DNA interactions, multi-scale modeling of nanowire resonator sensors, and the molecular dynamics simulation of protein mechanics. It demonstrates the broad application of models and simulations that require the use of principles from multiple academic disciplines.
Biomolecular Simulations
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Author : Luca Monticelli
language : en
Publisher: Humana Press
Release Date : 2012-10-04
Biomolecular Simulations written by Luca Monticelli and has been published by Humana Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-10-04 with Science categories.
Over the past 40 years the field of molecular simulations has evolved from picosecond studies of isolated macromolecules in vacuum to studies of complex, chemically heterogeneous biological systems consisting of millions of atoms, with the simulation time scales spanning up to milliseconds. In Biomolecular Simulations: Methods and Protocols, expert researchers illustrate many of the methods commonly used in molecular modelling of biological systems, including methods for electronic structure calculations, classical molecular dynamics simulations and coarse-grained techniques. A selection of advanced techniques and recent methodological developments, which rarely find coverage in traditional textbooks, is also introduced. Written in the highly successful Methods in Molecular Biology series format, chapters include general introductions to well-established computational methodologies, applications to real-world biological systems, as well as practical tips and general protocols on carrying out biomolecular simulations. Special emphasis is placed on simulations of proteins, lipids, nucleic acids, and carbohydrates. Authoritative and practical, Biomolecular Simulations: Methods and Protocols seeks to aid scientists in further simulation studies of biological systems.