Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry. Export

@article{citeulike:2192293, abstract = {A new and promising development in the field of computer simulation of molecular systems is the so-called thermodynamic cycle integration technique, which combines well-known results from statistical thermodynamics with powerful computer simulation methods. The basic formulas, the development and the applications in the areas of drug design, protein engineering and conformational analysis of this elegant technique are discussed.}, address = {Laboratory of Physical Chemistry, University of Groningen, The Netherlands.}, author = {van Gunsteren, W. F. and Berendsen, H. J.}, citeulike-article-id = {2192293}, citeulike-linkout-0 = {http://view.ncbi.nlm.nih.gov/pubmed/3504214}, citeulike-linkout-1 = {http://www.hubmed.org/display.cgi?uids=3504214}, issn = {0920-654X}, journal = {J Comput Aided Mol Des}, keywords = {energy, free}, month = {July}, number = {2}, pages = {171--176}, posted-at = {2008-01-03 21:03:35}, priority = {2}, title = {Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry.}, url = {http://view.ncbi.nlm.nih.gov/pubmed/3504214}, volume = {1}, year = {1987} }

TY - JOUR ID - citeulike:2192293 L3 - citeulike-article-id:2192293 N2 - A new and promising development in the field of computer simulation of molecular systems is the so-called thermodynamic cycle integration technique, which combines well-known results from statistical thermodynamics with powerful computer simulation methods. The basic formulas, the development and the applications in the areas of drug design, protein engineering and conformational analysis of this elegant technique are discussed. IS - 2 JF - J Comput Aided Mol Des SN - 0920-654X AD - Laboratory of Physical Chemistry, University of Groningen, The Netherlands. EP - 176 TI - Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry. VL - 1 SP - 171 KW - energy KW - free AU - van Gunsteren, WF AU - Berendsen, HJ PY - 1987/07// UR - http://view.ncbi.nlm.nih.gov/pubmed/3504214 ER -