TY - JOUR
T1 - Free-energy simulation studies on the hydration of tetramethylurea and tetramethylthiourea
AU - Mezei, Mihaly
AU - Jancsó, Gábor
N1 - Funding Information:
This work was supported by NIH grant No. R55-GM43500. Computing resources were provided in part by the City University of New York, University Computing Center. GJ acknowledges the financial support from the Hungarian Research Fund under grant No. OTKA-T016365.
PY - 1995/6/16
Y1 - 1995/6/16
N2 - Free-energy simulations are presented calculating the difference between the hydration free energies of tetramethylurea and tetramethylthiourea. The results are combined with estimates of the free energies of evaporation (sublimation) to explain the difference in the solubilities of the two compounds. The free energy simulations used thermodynamic integration and were repeated with two parametrizations and with different polynomial paths.
AB - Free-energy simulations are presented calculating the difference between the hydration free energies of tetramethylurea and tetramethylthiourea. The results are combined with estimates of the free energies of evaporation (sublimation) to explain the difference in the solubilities of the two compounds. The free energy simulations used thermodynamic integration and were repeated with two parametrizations and with different polynomial paths.
UR - http://www.scopus.com/inward/record.url?scp=0000402269&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(95)00469-K
DO - 10.1016/0009-2614(95)00469-K
M3 - Article
AN - SCOPUS:0000402269
VL - 239
SP - 237
EP - 240
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -