(Q34159924)

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

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Europe PubMed Central

PubMed publication ID

31 July 2017

An accurate density functional theory based estimation of pK(a) values of polar residues combined with experimental data: from amino acids to minimal proteins (English)

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Europe PubMed Central

PubMed publication ID

31 July 2017

density functional theory

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based on heuristic

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author name string

Toru Matsui

1

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Europe PubMed Central

PubMed publication ID

31 July 2017

Takeshi Baba

2

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Europe PubMed Central

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31 July 2017

Katsumasa Kamiya

3

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31 July 2017

Yasuteru Shigeta

4

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31 July 2017

language of work or name

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publication date

15 February 2012

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31 July 2017

Physical Chemistry Chemical Physics

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Europe PubMed Central

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31 July 2017

14

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31 July 2017

12

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Europe PubMed Central

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31 July 2017

4181-4187

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31 July 2017

pKa measurements from nuclear magnetic resonance for the B1 and B2 immunoglobulin G-binding domains of protein G: comparison with calculated values for nuclear magnetic resonance and X-ray structures.

1 reference

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Measurement of side-chain carboxyl pK(a) values of glutamate and aspartate residues in an unfolded protein by multinuclear NMR spectroscopy

1 reference

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21 January 2018

Residue-specific pKa determination of lysine and arginine side chains by indirect 15N and 13C NMR spectroscopy: application to apo calmodulin

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Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

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Challenges in pKa predictions for proteins: the case of Asp213 in human proteinase 3.

1 reference

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Very fast empirical prediction and rationalization of protein pKa values

1 reference

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

1 reference

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21 January 2018

Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values.

1 reference

https://api.crossref.org/works/10.1039%2FC2CP23069K

21 January 2018

Absolute pK(a) determinations for substituted phenols

1 reference

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21 January 2018

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

1 reference

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21 January 2018

Dependence of pKa on solute cavity for diprotic and triprotic acids

1 reference

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21 January 2018

pKa prediction from an ab initio bond length: part 2--phenols.

1 reference

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pKa prediction from an ab initio bond length: part 3--benzoic acids and anilines.

1 reference

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Estimating pKa values for pentaoxyphosphoranes

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

1 reference

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21 January 2018

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

1 reference

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

1 reference

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Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

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Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.

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Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix.

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Divide-and-Conquer Hartree-Fock Calculations on Proteins

1 reference

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21 January 2018

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

1 reference

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21 January 2018

Acid Ionization Constants of Alcohols. II. Acidities of Some Substituted Methanols and Related Compounds 1,2

1 reference

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21 January 2018

Optimizing the hydrogen-bond network in Poisson-Boltzmann equation-based pK(a) calculations.

1 reference

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21 January 2018

10 residue folded peptide designed by segment statistics.

1 reference

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21 January 2018

Designing a 20-residue protein

1 reference

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Calculation of protein ionization equilibria with conformational sampling: pK(a) of a model leucine zipper, GCN4 and barnase

1 reference

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21 January 2018

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

1 reference

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21 January 2018

Measurement and modelling of sequence-specific pKa values of lysine residues in calbindin D9k

1 reference

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21 January 2018

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions

1 reference

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21 January 2018

First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale

1 reference

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21 January 2018

Identifiers

10.1039/C2CP23069K

1 reference

Europe PubMed Central

PubMed publication ID

31 July 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

31 July 2017

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