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Molecular Modelling : Principles and Applications

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DAFTAR ISI

1 Useful concepts in molecular modelling 1-24

2 An introduction to computational quantum mechanics 26-105

3 Advanced ab initio methods, density functional tehory and solid-state quantum mechanis 108-162

4 Empirical force field modls: molecular mechanics 165-247

5 Energy minimisation and related methods for exploring the energy surface 253-301

6 Computer simulation methods 303-351

7 Molecular dynamics simulation methods 353-406

8 Monte Carlo simulation methods 410-454

9 Conformational analysis 457-506

10 Protein structure prediction, sequence analysis and protein folding 509-558

11 Four challenges in molecular modelling: free energies, solvation, reactions and solid-state defects 563-633

12 The use of molecular modelling and chemoinformatics to discover and desigm new molecules 640-720

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Detail Information

Series Title

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Call Number

541.2-3 Lea M

Publisher

England : Pearson Education Limited., 2001

Collation

ed.2-cet.1. xxiii, 744 hal. : ilus. ; 24,5 cm Inde

Language

Indonesia

ISBN/ISSN

0582-38210-6

Classification

541.2-3 Lea M

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Media Type

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Edition

NULL

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