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bleach332361

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[资源] Molecular Modelling Principles and Applications

应该是发到这里来吧…如果发错了请见谅……

This book provides a detailed description of the techniques employed in molecular modelling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis. The author also discusses the use of more advanced modelling techniques such as the calculation of free energies and the simulation of chemical reactions. In addition he considers aspects of both chemoinformatics and bioinformatics and techniques that can be used to design new molecules with specific properties. Many of the topics are treated in considerable depth but the reader is assumed to have but a basic knowledge of the relevant physical and chemical principles.
Most of the theoretical sections are accompanied by simple calculations together with examples drawn from the literature. The book is well illustrated and a colour plate section highlights the impact of computer molecular graphics. The book will prove a valuable text for postgraduate students and professionals and many sections will be useful to final-year undergraduates taking courses in molecular modelling or computational chemistry.【转】
拿到这本书后，一直没时间看，但感觉不错，所以发上来分享一下，如果不好的话，请通知管理员删除……

[ Last edited by bleach332361 on 2012-9-20 at 13:46 ]

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附件 1 : MolecularModellingPrinciplesandApplications.pdf

2012-09-20 12:30:56, 46.34 M