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Density functional theory
density functional theory
priority journal
article
5
chemical structure
5
unclassified drug
5
hydrogen bond
4
oxygen
4
quantum mechanics
4
Article
3
Conformation
3
Conformations
3
Hydrogen Bonding
3
Models, Molecular
3
controlled study
3
geometry
3
molecular model
3
Binding Sites
2
Carbohydrate Conformation
2
Complexation
2
Crystal structure
2
Heme
2
Humans
2
Hydrogen bonds
2
Quantum Theory
2
Quantum methods
2
Solvents
2
Torsion angle
2
dielectric constant
2
enzyme active site
2
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3JOUR
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5JOUR
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