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100   $a20100226d2010      uy             0
101 0 $aeng
135   $aur|n|---|||||
181   $ctxt
182   $cc
183   $acr
200 10$aFree energy computations$b[electronic resource] $ea mathematical perspective /$fTony Lelie?vre, Mathias Rousset, Gabriel Stoltz
210   $aLondon ;$aHackensack, N.J. $cImperial College Press$dc2010
215   $a1 online resource (472 p.)
300   $aDescription based upon print version of record.
311   $a1-84816-247-2 
320   $aIncludes bibliographical references and index.
327   $aPreface; 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
330   $aThis 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
606   $aGibbs' free energy
606   $aStatistical physics$xMathematical models
615  0$aGibbs' free energy.
615  0$aStatistical physics$xMathematical models.
676   $a536/.7
700   $aLelie?vre$b Tony$01529818
701   $aStoltz$b Gabriel$01573759
701   $aRousset$b Mathias$f1980-$01573760
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910780884803321
996   $aFree energy computations$93849646
997   $aUNINA