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Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies
Aleksandr V. Marenich
,
Christopher J. Cramer
,
Donald G. Truhlar
Chemistry (Twin Cities)
Research output
:
Contribution to journal
›
Article
›
peer-review
864
Scopus citations
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Dive into the research topics of 'Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies'. Together they form a unique fingerprint.
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Keyphrases
Aqueous Solvation
33%
Charge Density
33%
Charge Model
33%
Continuum Solvation Model
33%
Density Functional
33%
Electron Density
33%
Free Energy
33%
Generalized Born Model
33%
M06-2X
33%
Partial Atomic Charges
33%
Quantum Mechanical
66%
Root Mean Square Deviation
66%
Small Molecules
100%
Solvation Free Energy
100%
Sulfonylurea
66%
Engineering
Carrier Concentration
20%
Charge Density
20%
Mols
40%
Root Mean Square
40%
Square Deviation
40%
Surface Mount Technology
100%
Chemistry
Charge Density
20%
Electron Density
20%
Free Energy
100%
Solvation
100%
Material Science
Carrier Concentration
20%
Density
40%
Solvation
100%
Chemical Engineering
Free Energy
100%