Continuum electrostatic calculations of the pKa of ionizable residues in an ion channel: Dynamic vs. static input structure

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

Predicting pKa

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

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

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

Molecular Dynamics at Constant pH and Reduction Potential: Application to Cytochromec3

(2009) Miguel Machuqueiro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular determinants of the pKavalues of Asp and Glu residues in staphylococcal nuclease

(2009) Carlos A. Castañeda et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Calculations of dissociation constants of carboxylic acids by empirical and quantum-chemical DFT methods

(2009) Yu. E. Zevatskii et al.   RUSSIAN JOURNAL OF GENERAL CHEMISTRY

The published 3D structure of the VDAC channel: native or not?

(2009) Marco Colombini   TRENDS IN BIOCHEMICAL SCIENCES

Limitations and lessons in the use of X-ray structural information in drug design

(2008) A DAVIS et al.   DRUG DISCOVERY TODAY

Improved pKaprediction: Combining empirical and semimicroscopic methods

(2008) Gernot Kieseritzky et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dielectric relaxation in proteins: the computational perspective

(2008) Thomas Simonson   PHOTOSYNTHESIS RESEARCH

A fast and accurate computational approach to protein ionization

(2008) Velin Z. Spassov et al.   PROTEIN SCIENCE

Improved pKa calculations through flexibility based sampling of a water-dominated interaction scheme

(2004) Jim Warwicker   PROTEIN SCIENCE