Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation-Reference-Cited by-同舟云学术

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

Published:2011-05-04 Issue:6 Volume:7 Page:1951-1961
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mangold Martina¹,Rolland Leslie²,Costanzo Francesca³,Sprik Michiel¹,Sulpizi Marialore¹,Blumberger Jochen⁴

Affiliation:

1. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

2. Departement de Chimie, Ecole Normale Superieure, 24 rue Lhomond, 75231 Paris Cedex 05, France

3. Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy

4. Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100715x

Reference49 articles.

1. Ab Initio Calculations of Absolute pKa Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids

2. Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods

3. Computation of pKa from Dielectric Continuum Theory

4. Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods

5. Theoretical Calculation of pKa Using the Cluster−Continuum Model

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