Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides-Reference-Cited by-同舟云学术

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

Published:2016 Issue:16 Volume:18 Page:11202-11212
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sastre S.¹²³⁴,Casasnovas R.⁵⁶⁷⁸,Muñoz F.¹²³⁴⁹,Frau J.¹²³⁴⁹

Affiliation:

1. Department de Química

2. Universitat de les Illes Balears

3. Palma de Mallorca 07122

4. Spain

5. Institute of Neuroscience and Medicine INM-9

6. Institute for Advanced Simulations IAS-5. Computational Biomedicine

7. Forschungszentrum Jülich 52428

8. Germany

9. Instituto de Investigación Sanitaria de Palma (IdISPa)

Abstract

Theoretical and quantitative prediction of pK_a values at low computational cost is a current challenge in computational chemistry.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP07053H

Reference46 articles.

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

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

3. Avoiding gas-phase calculations in theoretical pK a predictions

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