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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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Duvan Gonzalez (10942565)
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Esteban Vöhringer-Martinez (4751928)
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Luis Macaya (10942574)
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Bioinformatics and Computational Biology
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Chemoinformatics - Computational Chemistry
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Computational Chemistry and Modeling
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DMBIS atomic charges
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Molecular Dynamics Simulations
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QM/MM calculations
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Theory - Computational
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alchemical binding free energies
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