蛋白質(zhì)計(jì)算機(jī)模擬

內(nèi)容概要

　　This textbook covers a course of computer simulation of proteins for science major students， It consists of two knowledge blocks： Molecular Dynamics （MD）and Full Electron Structure Calculation of Proteins. We shall also discuss two main subjects: Knock-off Proteins and Protein-Lig and Interactions. However we shall not discuss the folding dynamics of proteins. These are discussed in "Cluster-Linux-Parallel Calculation System".　　The Full Electron Structure Calculation of Proteins is one of the new features of this textbook.　　We assume the readers have the basic knowledge of computer languages， proteins and physics. Still， information on Unix， TCL and Phthon are included briefly in this textbook as a refreshing exercise.　　The keystone of this textbook is to elaborate the computer simulation of proteins. Therefore， merely reading this textbook is not enough. The students must practice all the problem examples on computers while studying. Otherwise， the students will not understand the topics discussed in this textbook.

作者簡(jiǎn)介

　　周麟祥，物理學(xué)教授。1939年12月生，原籍浙江嘉興。1960年畢業(yè)于廈門大學(xué)物理系?！　?993-1997年任美國林肯大學(xué)客座教授。曾在廈門大學(xué)任教。目前在復(fù)旦大學(xué)物理系主要從事蛋白質(zhì)分子動(dòng)力學(xué)和全電子結(jié)構(gòu)的計(jì)算機(jī)模擬研究工作。　　帥建偉，物理學(xué)教授。1968年6月生，原籍四川。1995年畢業(yè)于廈門大學(xué)物理系。1996-2007年在香港、日本、德國、美國任職。2007年回國前，在美國加州大學(xué)Irvine分校工作?，F(xiàn)在廈門大學(xué)物理系任閩江學(xué)者特聘教授，從事生物系統(tǒng)計(jì)算機(jī)模擬的研究工作。

書籍目錄

PREFACEPART Ⅰ PRIOR KNOWLEDGEChapter 1 EDITING AND MANAGING FILE1.1 LOGIN AND LOGOUT1.1.1 Login and Logout1.1.2 File andCommand1.1.3 Set Up1.2 EDITOR vi1.2.1 Login and Logout1.2.2 Two Statuses1.2.3 Command1.3 MANAGING FILE1.3.1 Login/Logout1.3.2 Create/Delete1.3.3 List/Read1.3.4 Editing File1.3.5 Grep/Find1.3.6 Check1.3.7 Encode1.3.8 Crypt1.3.9 Tar1.3.10 Compress1.3.11 Symbols1.3.12 Echo1.3.13 Awk‘{...}'（Aho, Weinberger and Kernighan）1.3.14 Print1.3.15 Calculator bc1.3.16 Format ConvertingChapter 2 ENVIRONMENT2.1 KERNEL AND SHELL2.1.1 Three Layers: User-shell-kernel2.1.2 Four Kinds of Shells2.1.3 Shell Tree and Top-level Directories2.2 FILEPERMISSION2.2.1 Permission2.2.2 Change Mode2.2.3 Default Perrrussion in the cshrc File2.3 CUSTOMIZING ENVIRONMENT2.3.1 User's Environment Files2.3.2 How to Edit Environment Files2.3.3 Set Up in .cshrc File2.4 INTERNET IN UNIX SYSTEM2.4.1 Internet Program in Unix2.4.2 Email2.4.3 FTP2.4.4 Telnet2.5 MANAGING SYSTEM2.6 CUSTOMIZING NET SERVER2.6.1 Three Commands2.6.2 SevenFilesChapter 3 SHELL SCRIPT3.1 WHATISSCRIPT3.2 SHELL SCRIPT LANGUAGE3.2.1 Shell Variable3.2.2 Operator3.2.3 Control3.2.4 Function3.2.5 1103.2.6 Access to Database or Another Shell ScriptChapter 4 COMPILING,DEBUG AND RUNNING4.1 COMPILING A SIMPLE SOURCE CODE4.1.1 Compiling Process4.1.2 Compiling Command and Its Options4.2 MAKEFILE AND COMMAND:MAKE4.2.1 The Static Library and Dynamic Library……PART Ⅱ PROTEIN MOLECULAR DYNAMICSPART Ⅲ FULL ELECTRON STRUCTURE CALCULATION OF PROTEINAnswer for Some ProgramsINDEXREFERENCES

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