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Quantum pKa calculation module
QUANTUM pKa module identifies all possible ionized species of a given small molecule and calculates their concentration
in the whole range of pH (from 0 to 14).
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Title: Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579 |
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Functional Class: Hydrolase Primary citation: Ghosh, A.K.,Sridhar, P.R.,Leshchenko, S.,Hussain, A.K.,Li, J.,Kovalevsky, A.Y.,Walters, D.E.,Wedekind, J.E.,Grum-Tokars, V.,Das, D.,Koh, Y.,Maeda, K.,Gatanaga, H.,Weber, I.T.,Mitsuya, H. Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance. J.Med.Chem. v49 pp.5252-5261, 2006 |
Abstract Title: Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance.
Keywords: N-isobutylphenylsulfonamido)-1-phenylbutan-, Glycerol, (2s,3s)-3-hydroxy-4-(4-(hydroxymethyl)-, 5-yl, Sodium, 2-ylcarbamate, Immunodeficiency, Virus, Chloride, Virus, (2hb3:a,, Protease, Human, (3as,5r,6ar)-hexahydro-2h-cyclopenta[b]furan-, Software application for prediction of the acid-base ionization constant, Pka titratable groups protein protonation states determination, Pka titratable groups of a protein, Protein protonation states determination pka of pka and pkb, Range of organic compounds, Structure-fragment, Database, Structures, Experimental pka values, Innovative, Pka calculation, Ionization constant table, Pka activator, Fast and highly-reliable prediction, Physico-chemical properties prediction, Pka db, Pka, Pka, Acid-base ionization constant, Pka prediction, Pka calculation, Pka databases, Hammett-type equations, Pka of amino acids, Observed dissociation constants, Macroscopic dissociation constant, Microscopic dissociation constant, Constant of dissociation, Pka weak acid database of experimental pka values, Ionization, Macroscopic pka, Microscopic pka, Prediction of pka, Software for pka prediction, Software for pka calculation, Software for phisico-chemical properties prediction, The value of the ionization constant, Prediction of physico-chemical properties, Pka of indicator dissociation, Ionization, Pka values, Database, Pka log, Macroscopic properties, Macroscopic properties prediction, Macroscopic properties calculation, Calculation of pka, Software for calculation of pka, Software for prediction of pka, Calculation of microscopic dissociation constant,
