Theoretical calculation of relative binding affinity in host-guest systems. Export

@article{citeulike:2192297, abstract = {The relative free energy of binding the anions Cl- and Br- to the macrotricyclic receptor SC24 in water has been computed by a computer simulation technique. This result and an incidental result for the relative free energy of hydration of the anions are in excellent agreement with experimental data. The simulation approach to ligand-receptor interactions that is described here has significant potential as a predictive tool in chemistry, biochemistry, and pharmacology.}, author = {Lybrand, T. P. and McCammon, J. A. and Wipff, G.}, citeulike-article-id = {2192297}, citeulike-linkout-0 = {http://view.ncbi.nlm.nih.gov/pubmed/3456569}, citeulike-linkout-1 = {http://www.hubmed.org/display.cgi?uids=3456569}, issn = {0027-8424}, journal = {Proc Natl Acad Sci U S A}, keywords = {cycle, energy, free, thermodynamic}, month = {February}, number = {4}, pages = {833--835}, posted-at = {2008-01-03 21:05:36}, priority = {2}, title = {Theoretical calculation of relative binding affinity in host-guest systems.}, url = {http://view.ncbi.nlm.nih.gov/pubmed/3456569}, volume = {83}, year = {1986} }

TY - JOUR ID - citeulike:2192297 L3 - citeulike-article-id:2192297 N2 - The relative free energy of binding the anions Cl- and Br- to the macrotricyclic receptor SC24 in water has been computed by a computer simulation technique. This result and an incidental result for the relative free energy of hydration of the anions are in excellent agreement with experimental data. The simulation approach to ligand-receptor interactions that is described here has significant potential as a predictive tool in chemistry, biochemistry, and pharmacology. IS - 4 JF - Proc Natl Acad Sci U S A SN - 0027-8424 EP - 835 TI - Theoretical calculation of relative binding affinity in host-guest systems. VL - 83 SP - 833 KW - cycle KW - energy KW - free KW - thermodynamic AU - Lybrand, TP AU - McCammon, JA AU - Wipff, G PY - 1986/02// UR - http://view.ncbi.nlm.nih.gov/pubmed/3456569 ER -