A practical introduction to the simulation of molecular systems /:
Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calcu...
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Cambridge :
Cambridge University Press,
2007.
|
| Ausgabe: | 2nd ed. |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Zusammenfassung: | Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524. |
| Beschreibung: | Previous edition: 1999. |
| Beschreibung: | 1 online resource (xi, 339 pages) : illustrations |
| Bibliographie: | Includes bibliographical references and indexes. |
| ISBN: | 9780511350047 051135004X 9780511619076 0511619073 1107176352 9781107176355 1281086118 9781281086112 9786611086114 6611086110 0511350945 9780511350948 0511348215 9780511348211 0511568266 9780511568268 0511349181 9780511349188 |
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| contents | Chemical models and representations -- Coordinates and coordinate manipulations -- Quantum chemical models -- Molecular mechanics -- Hybrid potentials -- Finding stationary points and reactions paths on potential energy surfaces -- Normal mode analysis -- Molecular dynamics simulations I -- More on non-bonding interactions -- Molecular dynamics simulations II -- Monte Carlo simulations -- Appendix 1 : the pDynamo library -- Appendix 2 : mathematical appendix -- Appendix 3 : solvent boxes and solvated molecules. |
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| discipline | Chemie / Pharmazie Chemie |
| edition | 2nd ed. |
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| illustrated | Illustrated |
| indexdate | 2024-11-27T13:18:11Z |
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| isbn | 9780511350047 051135004X 9780511619076 0511619073 1107176352 9781107176355 1281086118 9781281086112 9786611086114 6611086110 0511350945 9780511350948 0511348215 9780511348211 0511568266 9780511568268 0511349181 9780511349188 |
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| publishDateSort | 2007 |
| publisher | Cambridge University Press, |
| record_format | marc |
| spelling | Field, Martin (Martin J.) https://id.oclc.org/worldcat/entity/E39PCjGBHHfX339xpcH9Yhj7VC http://id.loc.gov/authorities/names/nr96032917 A practical introduction to the simulation of molecular systems / Martin J. Field. 2nd ed. Cambridge : Cambridge University Press, 2007. 1 online resource (xi, 339 pages) : illustrations text txt rdacontent computer c rdamedia online resource cr rdacarrier Previous edition: 1999. Includes bibliographical references and indexes. Chemical models and representations -- Coordinates and coordinate manipulations -- Quantum chemical models -- Molecular mechanics -- Hybrid potentials -- Finding stationary points and reactions paths on potential energy surfaces -- Normal mode analysis -- Molecular dynamics simulations I -- More on non-bonding interactions -- Molecular dynamics simulations II -- Monte Carlo simulations -- Appendix 1 : the pDynamo library -- Appendix 2 : mathematical appendix -- Appendix 3 : solvent boxes and solvated molecules. Print version record. Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524. English. Molecules Models Computer simulation. Molécules Modèles Simulation par ordinateur. SCIENCE Chemistry Computational & Molecular Modeling. bisacsh Molecules Models Computer simulation fast Computersimulation gnd http://d-nb.info/gnd/4148259-1 Molekülsystem gnd http://d-nb.info/gnd/4507233-4 Molécules Modèles. ram Modèles chimiques Simulation par ordinateur. ram has work: A practical introduction to the simulation of molecular systems (Text) https://id.oclc.org/worldcat/entity/E39PCFXkm6bWh3mM6yDdVfK9Qq https://id.oclc.org/worldcat/ontology/hasWork Print version: Field, Martin (Martin J.). Practical introduction to the simulation of molecular systems. 2nd ed. Cambridge : Cambridge University Press, 2007 9780521852524 (DLC) 2007299634 (OCoLC)137221638 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=206933 Volltext |
| spellingShingle | Field, Martin (Martin J.) A practical introduction to the simulation of molecular systems / Chemical models and representations -- Coordinates and coordinate manipulations -- Quantum chemical models -- Molecular mechanics -- Hybrid potentials -- Finding stationary points and reactions paths on potential energy surfaces -- Normal mode analysis -- Molecular dynamics simulations I -- More on non-bonding interactions -- Molecular dynamics simulations II -- Monte Carlo simulations -- Appendix 1 : the pDynamo library -- Appendix 2 : mathematical appendix -- Appendix 3 : solvent boxes and solvated molecules. Molecules Models Computer simulation. Molécules Modèles Simulation par ordinateur. SCIENCE Chemistry Computational & Molecular Modeling. bisacsh Molecules Models Computer simulation fast Computersimulation gnd http://d-nb.info/gnd/4148259-1 Molekülsystem gnd http://d-nb.info/gnd/4507233-4 Molécules Modèles. ram Modèles chimiques Simulation par ordinateur. ram |
| subject_GND | http://d-nb.info/gnd/4148259-1 http://d-nb.info/gnd/4507233-4 |
| title | A practical introduction to the simulation of molecular systems / |
| title_auth | A practical introduction to the simulation of molecular systems / |
| title_exact_search | A practical introduction to the simulation of molecular systems / |
| title_full | A practical introduction to the simulation of molecular systems / Martin J. Field. |
| title_fullStr | A practical introduction to the simulation of molecular systems / Martin J. Field. |
| title_full_unstemmed | A practical introduction to the simulation of molecular systems / Martin J. Field. |
| title_short | A practical introduction to the simulation of molecular systems / |
| title_sort | practical introduction to the simulation of molecular systems |
| topic | Molecules Models Computer simulation. Molécules Modèles Simulation par ordinateur. SCIENCE Chemistry Computational & Molecular Modeling. bisacsh Molecules Models Computer simulation fast Computersimulation gnd http://d-nb.info/gnd/4148259-1 Molekülsystem gnd http://d-nb.info/gnd/4507233-4 Molécules Modèles. ram Modèles chimiques Simulation par ordinateur. ram |
| topic_facet | Molecules Models Computer simulation. Molécules Modèles Simulation par ordinateur. SCIENCE Chemistry Computational & Molecular Modeling. Molecules Models Computer simulation Computersimulation Molekülsystem Molécules Modèles. Modèles chimiques Simulation par ordinateur. |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=206933 |
| work_keys_str_mv | AT fieldmartin apracticalintroductiontothesimulationofmolecularsystems AT fieldmartin practicalintroductiontothesimulationofmolecularsystems |