Free energy computations : a mathematical perspective / / Tony Lelièvre, Mathias Rousset, Gabriel Stoltz

• Autore: Lelièvre Tony
• Pubblicazione: London ; ; Hackensack, N.J., : Imperial College Press, c2010
• Edizione: 1st ed.
• Descrizione fisica: 1 online resource (472 p.)
• Disciplina: 536/.7
• Soggetto topico: Gibbs' free energy; Statistical physics - Mathematical models
• Altri autori: StoltzGabriel RoussetMathias <1980->
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Preface; Contents; 1. Introduction; 2. Sampling methods; 3. Thermodynamic integration and sampling with constraints; 4. Nonequilibrium methods; 5. Adaptive methods; 6. Selection; Appendix A Most important notation used throughout this book; Bibliography; Index
• Sommario/riassunto: This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians inte
• Titolo autorizzato: Free energy computations
• ISBN: 1-283-14328-3; 9786613143280; 1-84816-248-0
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910813757903321
• Lo trovi qui: Univ. Federico II