Molelcular modeling, principles and applications / Andrew R. Leach

By: Leach, Andrew R [autor]Material type: TextTextLanguage: English Publisher: Harlow : Prentice Hall, 2001Edition: Second editionDescription: xxiii, 744 páginas : ilustracionesContent type: texto Media type: sin mediación Carrier type: volumenISBN: 0582382106Subject(s): Estructura molecular | Simulación por computador | MoleculasDDC classification: 541.2 / L434m
Contents:
Useful concepts in molecular modelling -- An introduction to computational quantum mechanics -- Empirical force field models: molecular mechanics -- Energy minimisation and related methods for exploring the energy surface -- Computer simulation methods -- Molecular dynamics simulation methods -- Monte Carlo simulation methods --, Conformational analysis -- rotein structure prediction, sequence analysis and proteing folding -- Four challenges in molecular modelling: free energies, solvation, reactions and solid-state defect -- The use of molecular modelling and chemoinformatics to discover and design new molecularules.
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Useful concepts in molecular modelling -- An introduction to computational quantum mechanics -- Empirical force field models: molecular mechanics -- Energy minimisation and related methods for exploring the energy surface -- Computer simulation methods -- Molecular dynamics simulation methods -- Monte Carlo simulation methods --, Conformational analysis -- rotein structure prediction, sequence analysis and proteing folding -- Four challenges in molecular modelling: free energies, solvation, reactions and solid-state defect -- The use of molecular modelling and chemoinformatics to discover and design new molecularules.

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