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Titulos:
Molecular modelling : principles and applications / Andrew R. Leach.
Idiomas:
eng
ISBN:
9780582382107 (pbk)
Lugar de Edición:
Harlow, England :
Editor:
Pearson Prentice Hall,
Fecha de Edición:
2001.
Edición #:
2nd ed.
Notas Formateada:
Preface to the second edition - Preface to the first edition - Symbols and physical constants - Acknowledgements û 1. Useful concepts in molecular modelling - 2. An introduction to computational quantum mechanics ; Appendix: Some common acronyms used in computational Quantum chemistry - 3. Advanced ab initio methods, density functional theory and solid-state quantum mechanics ; Appendix: Alternative expression for a wavefunctions satisfying bloch's function - 4. Empirical force field models: molecular mechanics ; Appendix: The interaction between two drude molecules - 5. Energy minimisation and related methods for exploring the energy surface - 6. Computer simulation methods ; Appendices: 6.1 Basic statistical mechanics ; 6.2 Heat capacity and energy fluctuations ; 6.3 The real gas contribution to the virial ; 6.4 Translating particle back into central box for three box shapes - 7. Molecular dynamics simulation methods ; Appendix: Energy conservation in molecular dynamics - 8. Monte Carlo simulation methods ; Appendix: The Marsaglia random number generator - 9. Conformational analysis - 10. Protein structure prediction, sequence analysis and protein folding ; Appendices 10.1 Some common abbreviations and acronyms used in bioinformatics ; 10.2 Some of the most common sequence and structural databases used in bioinformatics ; 10.3 Mutation probability matrix for 1 PAM ; 10.4 Mutation probability matrix for 250 PAM - 11. Four challenges in molecular modelling: free energies, solvation, reactions and solid-state defects ; Appendices: 11.1 Calculating free energy differences using thermodynamic integration ; 11.2 Using the slow growth method for calculating free energy differences ; 11.3 Expansion of zwanzig expression for the free energy difference for the linear response method - 12. The use of molecular modelling and chemoinformatics to discover and design new molecules
Nota de contenido:
"... The book will also be useful for researches in academia and in the pharmaceutical and chemical industries and those teaching on attending courses in molecular modelling. The new edition provides background theory in the techniques of molecular modelling, illustrated with applications from the physical, chemical and biological sciences. It includes simple numerical examples, numerous explanatory figures and a colour plate section. Key changes in this new edition: Expanded coverage of materials science and solid-state modelling ; Extended chapter on drug design and chemoinformatics ; New chapter on protein structure including bioinformatics ; Expanded coverage of Density Functional Theory". -Back cover
Palabras clave:
MOLECULAR MODELLING; MOLECULAR MODELLING; MOLECULAR MODELLING; COMPUTATIONAL CHEMISTRY; BIOCHEMISTRY; MODELADO MOLECULAR; MODELADO MOLECULAR; QUÍMICA COMPUTACIONAL; QUÍMICA MEDICINAL; BIOQUÍMICA
Link:
El registro bibliográfico incluye un link a una web externa el cual puede apuntar al índice de la publicación o en caso de estar en acceso abierto, al texto completo del material

Leader:
nam#
Campo 008:
130906s2001####enk####f######000#0#eng#d
Campo 020:
##^a9780582382107 (pbk)
Campo 041:
0#^aeng
Campo 100:
1#^aLeach, Andrew R.,^cDr.^gIs a Group Leader in Computational Chemistry and Informatics at Glaxo Wellcome Research and Development.
Campo 245:
10^aMolecular modelling :^bprinciples and applications /^cAndrew R. Leach.
Campo 246:
Campo 250:
##^a2nd ed.
Campo 260:
##^aHarlow, England :^bPearson Prentice Hall,^c2001.
Campo 300:
##^axxiii, 744 p., [8] h. of plates :^bcuad., gráf., tab. ;^c23 cm.
Campo 505:
0#^aPreface to the second edition - Preface to the first edition - Symbols and physical constants - Acknowledgements û 1. Useful concepts in molecular modelling - 2. An introduction to computational quantum mechanics ; Appendix: Some common acronyms used in computational Quantum chemistry - 3. Advanced ab initio methods, density functional theory and solid-state quantum mechanics ; Appendix: Alternative expression for a wavefunctions satisfying bloch's function - 4. Empirical force field models: molecular mechanics ; Appendix: The interaction between two drude molecules - 5. Energy minimisation and related methods for exploring the energy surface - 6. Computer simulation methods ; Appendices: 6.1 Basic statistical mechanics ; 6.2 Heat capacity and energy fluctuations ; 6.3 The real gas contribution to the virial ; 6.4 Translating particle back into central box for three box shapes - 7. Molecular dynamics simulation methods ; Appendix: Energy conservation in molecular dynamics - 8. Monte Carlo simulation methods ; Appendix: The Marsaglia random number generator - 9. Conformational analysis - 10. Protein structure prediction, sequence analysis and protein folding ; Appendices 10.1 Some common abbreviations and acronyms used in bioinformatics ; 10.2 Some of the most common sequence and structural databases used in bioinformatics ; 10.3 Mutation probability matrix for 1 PAM ; 10.4 Mutation probability matrix for 250 PAM - 11. Four challenges in molecular modelling: free energies, solvation, reactions and solid-state defects ; Appendices: 11.1 Calculating free energy differences using thermodynamic integration ; 11.2 Using the slow growth method for calculating free energy differences ; 11.3 Expansion of zwanzig expression for the free energy difference for the linear response method - 12. The use of molecular modelling and chemoinformatics to discover and design new molecules
Campo 520:
##^a"... The book will also be useful for researches in academia and in the pharmaceutical and chemical industries and those teaching on attending courses in molecular modelling. The new edition provides background theory in the techniques of molecular modelling, illustrated with applications from the physical, chemical and biological sciences. It includes simple numerical examples, numerous explanatory figures and a colour plate section. Key changes in this new edition: Expanded coverage of materials science and solid-state modelling ; Extended chapter on drug design and chemoinformatics ; New chapter on protein structure including bioinformatics ; Expanded coverage of Density Functional Theory". -Back cover
Campo 650:
#7^aMOLECULAR MODELLING
Campo 650:
#7^aMOLECULAR MODELLING^xTHEORY
Campo 650:
#7^aMOLECULAR MODELLING^xTECHNIQUES
Campo 650:
#7^aCOMPUTATIONAL CHEMISTRY
Campo 650:
#7^aBIOCHEMISTRY
Campo 650:
#7^aMODELADO MOLECULAR^xTEORÍA
Campo 650:
#7^aMODELADO MOLECULAR^xTÉCNICAS
Campo 650:
#7^aQUÍMICA COMPUTACIONAL
Campo 650:
#7^aQUÍMICA MEDICINAL
Campo 650:
#7^aBIOQUÍMICA
Campo 856:
40^uwww.booksites.net
Campo 856:
40^uwww.pearsoned.co.uk
Proveniencia:
##^aUniversidad Nacional de San Luis - Sistema de Bibliotecas
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Institucion:
Universidad Nacional de San Luis
Dependencia:
Sistema de Bibliotecas - Colección MARC21

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