Improving Force Fields by Identifying and Characterizing Small Molecules with Parameter Inconsistencies

Autor: Ehrman, Jordan N., Bannan, Caitlin C., Lim, Victoria T., Thi, Nam, Kyu, Daisy Y., Mobley, David L.

Computer-aided drug design utilizes force fields to simulate chemical structures. Force fields are sets of functions and parameters which return the potential energy of a chemical system. Force fields are widely used, but their inadequacies are often

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b33e842d77d4f0a88a7544780edc539

Unveiling Hidden Shake-Up Features in the Uranyl M 4 -Edge Spectrum.

Autor: Ehrman JN; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Shumilov K; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Jenkins AJ; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Kasper JM; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Vitova T; Institute for Nuclear Waste Disposal (INE), Karlsruhe Institute of Technology, P.O. Box 3640, Karlsruhe D-76021, Germany., Batista ER; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Yang P; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Li X; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.

Publikováno v: JACS Au [JACS Au] 2024 Mar 06; Vol. 4 (3), pp. 1134-1141. Date of Electronic Publication: 2024 Mar 06 (Print Publication: 2024).