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Esteban Vöhringer-Martinez (4751928)
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Esteban Vöhringer-Martinez (4751928)
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Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems
by
Duvan Gonzalez (10942565)
,
Luis Macaya (10942574)
,
Esteban
Vöhringer
-
Martinez
(
4751928
)
Published 2021
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Related Subjects
Bioinformatics and Computational Biology
Chemoinformatics - Computational Chemistry
Computational Chemistry and Modeling
DMBIS atomic charges
Molecular Dynamics Simulations
QM/MM calculations
Theory - Computational
alchemical binding free energies
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