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Computational Molecular Science
出版済み 3-5週間でお届けいたします。
Author: Schreiner, PR Publisher: Wiley ISBN: 9780470723074 Cover: HARDCOVER Date: 2014年04月 DESCRIPTION 本書は、計算化学およびその化学/生物学/材料科学への応用に関わる主要なトピックを取り上げて解説する学際的な事典。特に、創薬化学に有用な生体分子に関する計算法/モデル化に力点が置かれており、専門家以外でも読みやすい概説から、専門知識をもつ読者を想定した総説記事まで、幅広いレベルの読者層に対応した記事を収録。よく使われるソフトウェアパッケージについて詳しく解説するSoftware Reviewも、当分野の読者に有用な情報。 *構成 Computer and Information Science - ケモインフォマティクスで用いられる多様なテクニックや応用法 Electronic Structure Theory - ab initio法、量子分子計算法や密度汎関数理論(DFT)に基づく分子計算 Simulation Methods - 自由エネルギー計算法、分子動力学、モンテカルロ法、分子力学法など Software - 分子計算/モデリングのための商用ソフトおよびシェアウェアの具体例 Structure and Mechanism - 生化学/生物物理学/材料科学/分子構造および動力学/反応機構といった分野への計算科学的手法の応用 Theoretical and Physical Chemistry - 反応動力学/速度論/分光法 Easy access to information on all aspects of molecular computations Order the six-volume set today and benefit from the special introductory price full details below Computational Molecular Science is the successor of the highly acclaimed Encyclopedia of Computational Chemistry, which was published by Wiley in 1998, and is the ultimate resource on all aspects of computational chemistry and its applications in chemistry, biology and materials science. Capturing the interdisciplinary flavour of the field, authors address key topics from differing perspectives such as chemistry, biology and materials science. In order to make the material accessible to students, practitioners and researchers alike the content is presented at different depths and levels in a range of article types: * Overviews provide broad and non-technical treatment of important topics at an accessible level * Key areas of research in the style of leading review journals are presented in Advanced Reviews for researchers and advanced students * Focus Articles present short, technical contributions describing specific real-world issues, e.g. implementations etc. * Software Reviews feature specific software packages of high utility in the field, with an emphasis on their capabilities and implementation rather than methodology * Opinions present individual perspectives from thought leaders in the field A special focus has been placed on computations and modeling of relevant biomolecules which are essential to new developments in medicinal chemistry. Covering all areas relevant to the understanding of computational molecular methods the content is structured in the following sections: * Computer and Information Science includes a wide range of techniques and applications used in cheminformatics, such as artificial intelligence, patent information, semantic web, data mining, automated synthesis design, etc. * Electronic Structure Theory covers computations of molecules based on ab initio quantum molecular methods and density functional theory * Simulation Methods includes free energy methods, molecular dynamics, Monte-Carlo methods and molecular mechanics * Software describes examples of commercial and shareware software packages for molecular computations and modeling * Structure and Mechanism concentrates on applications in the areas of computational biochemistry and biophysics, computational materials science, molecular structures and dynamics, and reaction mechanisms * Theoretical and Physical Chemistry includes reaction dynamics, kinetics and spectroscopy
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