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Luis Macaya (11362192)
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Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host–Guest Systems
by
Duván González (11362189)
,
Luis
Macaya
(
11362192
)
,
Esteban Vöhringer-Martinez (1760818)
Published 2021
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Related Subjects
Biochemistry
Biological Sciences not elsewhere classified
Biophysics
Chemical Sciences not elsewhere classified
Information Systems not elsewhere classified
Physical Sciences not elsewhere classified
anionic guests
atomic charges
average electrostatic interactions
average energy required
bcc charge set
binding affinity
binding affinity prediction
computational power
contributes significantly
force field
improve computational methods
mbis charges
mbis charges improve
model systems
molecular environment
molecular mechanics calculations
new methodology
newly developed interface
polarized electron density
potential energy
quantum mechanics
recent advances
sampling algorithms
six guests bound
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