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1 Ergebnisse
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PopShift: A Thermodynamically Sound Approach to Estimate Bi..:
Smith, Louis G.
;
Novak, Borna
;
Osato, Meghan
..
Journal of Chemical Theory and Computation. 20 (2024) 3 - p. 1036-1050 , 2024
Link:
https://doi.org/10.1021/acs.jctc.3c00870
RT Journal T1 <Title>PopShift: A Thermodynamically Sound Approach to Estimate Binding Free Energies by Accounting for Ligand-Induced Population Shifts from a Ligand-Free Markov State Model</Title> UL https://suche.suub.uni-bremen.de/peid=cr-10.1021_acs.jctc.3c00870&Exemplar=1&LAN=DE A1 Smith, Louis G. A1 Novak, Borna A1 Osato, Meghan A1 Mobley, David L. A1 Bowman, Gregory R. PB American Chemical Society (ACS) YR 2024 SN 1549-9618 SN 1549-9626 JF Journal of Chemical Theory and Computation VO 20 IS 3 SP 1036 OP 1050 LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.3c00870 DO https://doi.org/10.1021/acs.jctc.3c00870 SF ELIB - SuUB Bremen
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