Search Result "pKa calculations"
Calculation Methods for the Enhancement of Pharmaceutical Properties in Small Molecules: Estimating the Cationic pKa
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 2 Year: 2013 Page: 4310-4315
Author(s): Ann R. Hermone, Rick Gussio
Database Mining for pKa Prediction
Journal: Current Drug Discovery Technologies
Volume: 2 Issue: 4 Year: 2005 Page: 221-229
Author(s): Thierry Kogej, Sorel Muresan
Predicting the pKa of Small Molecules
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 14 Issue: 5 Year: 2011 Page: 307-327
Author(s): Matthias Rupp, Robert Korner, Igor V. Tetko
Cyclization Effect on pKa of the Side Chain of Aspartic Acid in Dipeptides: A DFT Study
Journal: Letters in Organic Chemistry
Volume: 17 Issue: 5 Year: 2020 Page: 381-387
Author(s): Mohsen Sargolzaei,Majid Namayandeh Jorabchi
Analysis of the Phosphoryl Transfer Mechanism of c-AMP dependent Protein Kinase (PKA) by Penta-Coodinate Phosphoric Transition State Theory
Journal: Current Protein & Peptide Science
Volume: 6 Issue: 5 Year: 2005 Page: 437-442
Author(s): Feng Ni, Wu Li, Yan-Mei Li, Yu-Fen Zhao
Scouting Novel Protein Kinase A (PKA) Inhibitors by Using a Consensus Docking-Based Virtual Screening Approach
Journal: Letters in Drug Design & Discovery
Volume: 6 Issue: 5 Year: 2009 Page: 327-336
Author(s): Nicola Zonta, Giorgio Cozza, Alessandra Gianoncelli, Oliver Korb, Thomas E. Exner, Flavio Meggio, Giuseppe Zagotto, Stefano Moro
Calculating the Protonation States of Proteins and Small Molecules: Implications to Ligand-Receptor Interactions
Journal: Current Computer-Aided Drug Design
Volume: 4 Issue: 3 Year: 2008 Page: 169-179
Author(s): Rooplekha Mitra, Radhey Shyam, Indranil Mitra, Maria A. Miteva, Emil Alexov
Variation of pKa in the N-Terminal Tyrosine Side Chain in Octapeptide Analogs of Tendamistat Influences α-Amylase Inhibition
Journal: Protein & Peptide Letters
Volume: 14 Issue: 5 Year: 2007 Page: 497-501
Author(s): D. L. Heyl, B. Sethi, A. Rogalski, C. E. Bowen, M. Lawrence, L. Beitler, E. Harning, A. Hancer, S. Sreekumar, S. Fernandes
Determining Partition Coefficient (Log P), Distribution Coefficient (Log D) and Ionization Constant (pKa) in Early Drug Discovery
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 6 Year: 2016 Page: 461-469
Author(s): Sonali S. Bharate,Vikas Kumar,Ram A. Vishwakarma
Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4- Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents
Journal: Current Organic Chemistry
Volume: 15 Issue: 7 Year: 2011 Page: 1081-1096
Author(s): Zuzana Mandelova, Radka Opatrilova, Ivan Raich, Jaroslav Havlicek, Sandra Kacerova, Tomas Pekarek, Marcela Tkadlecova, Petra Staskova, Jiri Dohnal, Jozef Csollei, Josef Jampilek