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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). Quantum ionization constant prediction technology is applicable to any molecular structure. You can order pka research services based on protein structure indicated below or purchase Quantum software to do research in-house:


PDB ID: 2HND

Title: Crystal Structure of K101E Mutant HIV-1 Reverse Transcriptase in Complex with Nevirapine

Functional Class: Transferase

Primary citation: Ren, J.,Nichols, C.E.,Stamp, A.,Chamberlain, P.P.,Ferris, R.,Weaver, K.L.,Short, S.A.,Stammers, D.K. Structural insights into mechanisms of non-nucleoside drug resistance for HIV-1 reverse transcriptases mutated at codons 101 or 138. Febs J. v273 pp.3850-3860, 2006

Abstract Title: Structural insights into mechanisms of non-nucleoside drug resistance for HIV-1 reverse transcriptases mutated at codons 101 or 138.

Keywords: (2hnd:b), 11-cyclopropyl-5,11-dihydro-4-methyl-6h-dipyrido[3,2-, B:2',3'-e][1,4]diazepin-6-one, (2hnd:a), Immunodeficiency, Virus, Transcriptase/ribonuclease, Type, Virus, Reverse, Phosphate, Magnesium, Human, 3-sulfinoalanine, Pka shift, Prediction of microscopic dissociation constant, Software for calculation of microscopic dissociation constant, Pka database, Software for prediction of microscopic dissociation constant, Pka calculator, Fully ionize in solution, Ionization potential, Calculation of macroscopic dissociation constant, Prediction of macroscopic dissociation constant, Pka inhibitors, Knowledge databases, Ionization constant ka, Chemical ionization, Decay constant, Software for calculation of macroscopic dissociation constant, Software for prediction of macroscopic dissociation constant, Calculation of macroscopic dissociation constant, Prediction of macroscopic dissociation constant, Software for calculation of macroscopic dissociation constant, Software for prediction of macroscopic dissociation constant, Pka dissociation, Base ionization constants, Ionization constant for, Predict ionization constant, Acid-base dissociation constant, Predicted pka, |experimental pka, Electron ionization, Water constant, Calculation software and services, Predict ionization constant, Acid-base dissociation constant, Pka ph, Experimental pka, ,


 
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