Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge

Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

(2018) Peng Lian et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods

(2017) Jan H. Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups

(2016) Art D. Bochevarov et al.   Journal of Chemical Theory and Computation

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

(2016) Frank C. Pickard et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge

(2016) Ariën S. Rustenburg et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Calculating Free Energy Changes in Continuum Solvation Models

(2016) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Prediction of pKa values using the PM6 semiempirical method

(2016) Jimmy C. Kromann et al.   PeerJ

Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?

(2015) Junming Ho   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

In silico ADME/T modelling for rational drug design

(2015) Yulan Wang et al.   QUARTERLY REVIEWS OF BIOPHYSICS

Computational estimation of pKa values

(2015) Paul G. Seybold et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Predicting pKa in Implicit Solvents: Current Status and Future Directions

(2014) Junming Ho   AUSTRALIAN JOURNAL OF CHEMISTRY

Theoretical pKacalculations with continuum model solvents, alternative protocols to thermodynamic cycles

(2014) Rodrigo Casasnovas et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction

(2014) Robert Fraczkiewicz et al.   Journal of Chemical Information and Modeling

Solv-ccCA: Implicit Solvation and the Correlation Consistent Composite Approach for the Determination of pKa

(2014) Amanda G. Riojas et al.   Journal of Chemical Theory and Computation

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

(2014) Manoj K. Kesharwani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Toward the accurate calculation of pKa values in water and acetonitrile

(2013) James T. Muckerman et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Modern methods for estimation of ionization constants of organic compounds in solution

(2011) Yu. E. Zevatskii et al.   RUSSIAN JOURNAL OF ORGANIC CHEMISTRY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Predicting pKa

(2009) Adam C. Lee et al.   Journal of Chemical Information and Modeling

pKaCalculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures

(2009) Junming Ho et al.   Journal of Chemical Theory and Computation

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B