Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides

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

(2015) Junming Ho   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Explicit Solvation Shell Model and Continuum Solvation Models for Solvation Energy and pKa Determination of Amino Acids

(2013) Mayuri Gupta et al.   Journal of Chemical Theory and Computation

C–H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5′-phosphate Schiff Bases: Effect of Metal Chelation. A Computational Study

(2013) Rodrigo Casasnovas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine–copper(ii) complexes and their biological implications in AGE inhibition

(2013) Rodrigo Casasnovas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting the physicochemical profile of diastereoisomeric histidine-containing dipeptides by property space analysis

(2012) Giulio Vistoli et al.   CHIRALITY

C–H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study

(2012) Rodrigo Casasnovas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Isodesmic reaction for pK a calculations of common organic molecules

(2012) Sebastián Sastre et al.   THEORETICAL CHEMISTRY ACCOUNTS

Avoiding gas-phase calculations in theoretical pK a predictions

(2011) Rodrigo Casasnovas et al.   THEORETICAL CHEMISTRY ACCOUNTS

Open Babel: An open chemical toolbox

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

Determination of Acidic Dissociation Constants of Glycine, Valine, Phenylalanine, Glycylvaline, and Glycylphenylalanine in Water Using ab Initio Methods

(2010) Farhoush Kiani et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

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

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

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

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods

(2008) R. Casasnovas et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM