An accurate density functional theory based estimation of pKa values of polar residues combined with experimental data: from amino acids to minimal proteins

Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme

(2011) Takeshi Baba et al.   CHEMICAL PHYSICS LETTERS

Absolute pKaValues and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

(2011) Martina Mangold et al.   Journal of Chemical Theory and Computation

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKaValues

(2011) Chresten R. Søndergaard et al.   Journal of Chemical Theory and Computation

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Theoretical Study on Reaction Scheme of Silver(I) Containing 5-Substituted Uracils Bridge Formation

(2011) Toru Matsui et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dependence of pKa on solute cavity for diprotic and triprotic acids

(2011) Tae Bum Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

pKa Prediction from an ab initio bond length: part 2—phenols

(2011) A. P. Harding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

pKa prediction from an ab initio bond length: Part 3—benzoic acids and anilines

(2011) A.P. Harding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Simple scheme for estimating the pKa values of 5-substituted uracils

(2010) Toru Matsui et al.   CHEMICAL PHYSICS LETTERS

Divide and Conquer Hartree−Fock Calculations on Proteins

(2010) Xiao He et al.   Journal of Chemical Theory and Computation

Estimation of the pKa values of water ligands in transition metal complexes using density functional theory with polarized continuum model solvent corrections

(2009) Ronan Gilson et al.   DALTON TRANSACTIONS

pKaPrediction from “Quantum Chemical Topology” Descriptors

(2009) A. P. Harding et al.   Journal of Chemical Information and Modeling

A combined effective fragment potential–fragment molecular orbital method. I. The energy expression and initial applications

(2009) Dmitri G. Fedorov et al.   JOURNAL OF CHEMICAL PHYSICS

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

(2009) Jun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Challenges in pKaPredictions for Proteins: The case of Asp213 in Human Proteinase 3†

(2009) Eric Hajjar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A universal approach for continuum solvent pK a calculations: are we there yet?

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation

(2008) Marialore Sulpizi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS