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Predicting pK
a
for proteins using COSMO-RS
Martin Peter Andersson,
Jan Halborg Jensen
, Susan Louise Svane Stipp
Department of Chemistry
9
Citations (Scopus)
1282
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a
for proteins using COSMO-RS'. Together they form a unique fingerprint.
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Keyphrases
Conductor-like Screening Model for Real Solvents (COSMO-RS)
100%
Large Proteins
33%
Implicit Solvation
33%
Root Mean Square Error
33%
Organic Acids
33%
Maximum Absolute Errors
33%
Inhibitor Protein
33%
Ovomucoid
33%
Inorganic Acid
33%
Equilibrium Constant
33%
Good for
33%
Small Protein
33%
Deprotonation
33%
Solvation Method
33%
Active Sites
33%
Comparison with Experimental Data
33%
Quantum Mechanics-molecular Mechanics
33%
Large Biomolecules
33%
Pharmacology, Toxicology and Pharmaceutical Science
Molecular Mechanic
100%
Inorganic Acid
100%
Carboxylate
100%
Ovomucoid
100%
Inhibitor Protein
100%