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· 제목 : Coarse-Grain Simulation: A Practical Guide (Hardcover) (A Practical Guide)
· 분류 : 외국도서 > 과학/수학/생태 > 과학 > 화학 > 물리화학
· ISBN : 9781439852712
· 쪽수 : 248쪽
· 출판일 : 2014-12-16
· 분류 : 외국도서 > 과학/수학/생태 > 과학 > 화학 > 물리화학
· ISBN : 9781439852712
· 쪽수 : 248쪽
· 출판일 : 2014-12-16
목차
Introduction/Background
History of the subject (literature review and historical perspective)
Theoretical/physical background overview
Statistical mechanics
Thermodynamics
Kinetics
Practical considerations
Structural considerations
Energy/force considerations
Thermodynamic considerations
Correlation functions
Force field choice
Martin, Klein, Polymer, etc.
Parameterizaiton of new moieties
Programs of choice
Lamps, Gromacs, NAMD, etc.
Some case studies
Analysis of computations
Structural
Dynamical
Energies
Lipid bilayers and vesicles
Proteins
Polymers
Pro and con of different methods
Advanced topics
Converting between AA->CG->AA
Multiscale methods ? running both AA and CG in one simulation
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