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Record Nr. |
UNINA9910143985803321 |
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Titolo |
Reviews in computational chemistry . Volume 12 [[electronic resource] /] / edited by Kenny B. Lipkowitz and Donald B. Boyd |
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Pubbl/distr/stampa |
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New York, : Wiley-VCH, 1998 |
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ISBN |
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1-282-30848-3 |
9786612308482 |
0-470-12589-6 |
0-470-12616-7 |
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Descrizione fisica |
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1 online resource (434 p.) |
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Collana |
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Reviews in computational chemistry ; ; 12 |
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Altri autori (Persone) |
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LipkowitzKenny B |
BoydDonald B |
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Disciplina |
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Soggetti |
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Chemistry - Data processing |
Chemistry - Mathematics |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references and indexes. |
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Nota di contenuto |
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Reviews in Computational Chemistry Volume 12; Contents; Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation; Introduction; Statistical Mechanics of Fluids and Chain Systems; The Partition Function and the Boltzmann Probability Density; The Absolute Entropy and Free Energy as Ensemble Averages; Fluctuations; Entropy and Free Energy Differences by "Calorimetric" Thermodynamic Integration; The Kirkwood and Zwanzig Equations; Basic Sampling Theory and Simulation; Importance Sampling; The Monte Carlo and Molecular Dynamics Methods |
Application of the MC and MD Methods to Macromolecular SystemsDirect Methods for Calculating the Entropy of Proteins; The Harmonic Approximation; The Quasi-Harmonic Approximation; Free Energy from ; Applications of Integration and Importance Sampling Techniques; Calculations by Calorimetric Integration and Perturbation Methods; Umbrella Sampling and the Potential of Mean Force; Thermodynamic Cycles; Historical Perspective; Free Energy of Enzyme-Ligand Binding; Application of Thermodynamic Cycles; New |
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