000 04273nam a22005895i 4500
001 978-3-540-38448-9
003 DE-He213
005 20160302162905.0
007 cr nn 008mamaa
008 100301s2007 gw | s |||| 0|eng d
020 _a9783540384489
_9978-3-540-38448-9
024 7 _a10.1007/978-3-540-38448-9
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
082 0 4 _a541.2
_223
245 1 0 _aFree Energy Calculations
_h[electronic resource] :
_bTheory and Applications in Chemistry and Biology /
_cedited by Christophe Chipot, Andrew Pohorille.
264 1 _aBerlin, Heidelberg :
_bSpringer Berlin Heidelberg,
_c2007.
300 _aXVIII, 518 p.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aSpringer Series in CHEMICAL PHYSICS,
_x0172-6218 ;
_v86
505 0 _aCalculating Free Energy Differences Using Perturbation Theory -- Methods Based on Probability Distributions and Histograms -- Thermodynamic Integration Using Constrained and Unconstrained Dynamics -- Nonequilibrium Methods for Equilibrium Free Energy Calculations -- Understanding and Improving Free Energy Calculations in Molecular Simulations: Error Analysis and Reduction Methods -- Transition Path Sampling and the Calculation of Free Energies -- Specialized Methods for Improving Ergodic Sampling Using Molecular Dynamics and Monte Carlo Simulations -- Potential Distribution Methods and Free Energy Models of Molecular Solutions -- Methods for Examining Phase Equilibria -- Quantum Contributions to Free Energy Changes in Fluids -- Free Energy Calculations: Approximate Methods for Biological Macromolecules -- Applications of Free Energy Calculations to Chemistry and Biology -- Summary and Outlook.
520 _aFree energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
650 0 _aChemistry.
650 0 _aPhysical chemistry.
650 0 _aChemistry, Physical and theoretical.
650 0 _aPhysics.
650 0 _aAtoms.
650 0 _aBiophysics.
650 0 _aBiological physics.
650 0 _aStatistical physics.
650 0 _aDynamical systems.
650 1 4 _aChemistry.
650 2 4 _aTheoretical and Computational Chemistry.
650 2 4 _aPhysical Chemistry.
650 2 4 _aNumerical and Computational Physics.
650 2 4 _aStatistical Physics, Dynamical Systems and Complexity.
650 2 4 _aAtomic, Molecular, Optical and Plasma Physics.
650 2 4 _aBiophysics and Biological Physics.
700 1 _aChipot, Christophe.
_eeditor.
700 1 _aPohorille, Andrew.
_eeditor.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9783540384472
830 0 _aSpringer Series in CHEMICAL PHYSICS,
_x0172-6218 ;
_v86
856 4 0 _uhttp://dx.doi.org/10.1007/978-3-540-38448-9
912 _aZDB-2-CMS
999 _c178888
_d178888