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The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water.

Autor: Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Zhu X; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA., Sitkoff DF; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA., Cheney DL; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2022 May 21; Vol. 156 (19), pp. 194306.

Discovery of Pyrrolidine-Containing GPR40 Agonists: Stereochemistry Effects a Change in Binding Mode.

Autor: Jurica EA; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Wu X; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Williams KN; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Hernandez AS; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Nirschl DS; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Rampulla RA; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Mathur A; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Zhou M; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Cao G; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Xie C; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Jacob B; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Cai H; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Wang T; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Murphy BJ; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Liu H; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Xu C; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Kunselman LK; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Hicks MB; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Sun Q; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Schnur DM; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Sitkoff DF; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Dierks EA; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Apedo A; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Moore DB; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Foster KA; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Cvijic ME; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Panemangalore R; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Flynn NA; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Maxwell BD; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Hong Y; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Tian Y; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Wilkes JJ; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Zinker BA; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Whaley JM; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Barrish JC; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Robl JA; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Ewing WR; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States., Ellsworth BA; Research and Development, Bristol-Myers Squibb, Co. , P.O. Box 4000, Princeton, New Jersey 08540-4000, United States.

Publikováno v: Journal of medicinal chemistry [J Med Chem] 2017 Feb 23; Vol. 60 (4), pp. 1417-1431. Date of Electronic Publication: 2017 Feb 09.