02724nam 2200613 a 450 991045622060332120200520144314.01-283-14328-397866131432801-84816-248-0(CKB)2490000000001941(EBL)731097(OCoLC)738434095(SSID)ssj0000522709(PQKBManifestationID)12195628(PQKBTitleCode)TC0000522709(PQKBWorkID)10545395(PQKB)11150024(MiAaPQ)EBC731097(WSP)0000P579(Au-PeEL)EBL731097(CaPaEBR)ebr10480094(CaONFJC)MIL314328(EXLCZ)99249000000000194120100226d2010 uy 0engur|n|---|||||txtccrFree energy computations[electronic resource] a mathematical perspective /Tony Lelièvre, Mathias Rousset, Gabriel StoltzLondon ;Hackensack, N.J. Imperial College Pressc20101 online resource (472 p.)Description based upon print version of record.1-84816-247-2 Includes bibliographical references and index.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; IndexThis 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 inteGibbs' free energyStatistical physicsMathematical modelsElectronic books.Gibbs' free energy.Statistical physicsMathematical models.536/.7Lelièvre Tony921320Stoltz Gabriel921321Rousset Mathias1980-921322MiAaPQMiAaPQMiAaPQBOOK9910456220603321Free energy computations2066476UNINA