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1 Ergebnisse
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Overview of the SAMPL6 pKa challenge: evaluating small mole..:
Işık, Mehtap
;
Rustenburg, Ariën S
;
Rizzi, Andrea
...
qt6s00h3w8. , 2021
Link:
https://escholarship.org/uc/item/6s00h3w8
RT Journal T1
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions
UL https://suche.suub.uni-bremen.de/peid=base-ftcdlib:oai:escholarship.org:ark:_13030_qt6s00h3w8&Exemplar=1&LAN=DE A1 Işık, Mehtap A1 Rustenburg, Ariën S A1 Rizzi, Andrea A1 Gunner, MR A1 Mobley, David L A1 Chodera, John D PB eScholarship, University of California YR 2021 K1 Medicinal and Biomolecular Chemistry K1 Chemical Sciences K1 Algorithms K1 Computer Simulation K1 Ligands K1 Models K1 Chemical K1 Molecular Structure K1 Proteins K1 Software K1 Solubility K1 Solvents K1 Thermodynamics K1 SAMPL K1 Blind prediction challenge K1 Acid dissociation constant K1 pK(a) K1 Small molecule K1 Macroscopic pK(a) K1 Microscopic pK(a) K1 Macroscopic protonation state K1 Microscopic protonation state K1 Macroscopic pK a K1 Microscopic pK a K1 pK a K1 Theoretical and Computational Chemistry K1 Medicinal & Biomolecular Chemistry JF qt6s00h3w8 LK http://dx.doi.org/https://escholarship.org/uc/item/6s00h3w8 DO https://escholarship.org/uc/item/6s00h3w8 SF ELIB - SuUB Bremen
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