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Epik: pKa and Protonation State Prediction through Machine Learning.

Autor: Johnston, Ryne C., Yao, Kun, Kaplan, Zachary, Chelliah, Monica, Leswing, Karl, Seekins, Sean, Watts, Shawn, Calkins, David, Chief Elk, Jackson, Jerome, Steven V., Repasky, Matthew P., Shelley, John C.

Publikováno v: Journal of Chemical Theory & Computation; 4/25/2023, Vol. 19 Issue 8, p2380-2388, 9p

Beta-Cyclodextrin at the Water/1-Bromobutane Interface: Molecular Insight Into Reverse Phase Transfer Catalysis

Autor: Chief Elk, Jackson

Publikováno v: Chief Elk, Jackson. (2015). Beta-Cyclodextrin at the Water/1-Bromobutane Interface: Molecular Insight Into Reverse Phase Transfer Catalysis. UC Santa Cruz: Chemistry. Retrieved from: http://www.escholarship.org/uc/item/7sw5s44t

Molecular insight into the role of beta-cyclodextrin (betaCD) as a phase transfer catalyst at the liquid/liquid interface is obtained by molecular dynamics simulations of the structure and dynamics of beta-cyclodextrin (betaCD) adsorbed at the interf

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::55217e812b88460eb3c812e6ac3ea9e8
http://n2t.net/ark:/13030/m5v14ck5

Adrenergic Receptors use Proton Conduction to Transduce Ligand Binding Energy into Activating Conformational Change

Autor: Chief Elk, Jackson

Publikováno v: Biophysical Journal; January 2013, Vol. 104 Issue: 2 p538a-538a, 1p

Epik: p K a and Protonation State Prediction through Machine Learning.

Autor: Johnston RC; Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States., Yao K; Schrödinger, Inc., 1540 Broadway Street, 24th Floor, New York, New York 10036, United States., Kaplan Z; Schrödinger, Inc., 1540 Broadway Street, 24th Floor, New York, New York 10036, United States., Chelliah M; Schrödinger, Inc., 1540 Broadway Street, 24th Floor, New York, New York 10036, United States., Leswing K; Schrödinger, Inc., 1540 Broadway Street, 24th Floor, New York, New York 10036, United States., Seekins S; Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States., Watts S; Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States., Calkins D; Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States., Chief Elk J; Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States., Jerome SV; Schrödinger, Inc., 9171 Towne Centre Drive, San Diego, California 92122, United States., Repasky MP; Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States., Shelley JC; Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Apr 25; Vol. 19 (8), pp. 2380-2388. Date of Electronic Publication: 2023 Apr 06.