Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution-Reference-Cited by-同舟云学术

Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

Published:2018-04-10 Issue:17 Volume:122 Page:4366-4374
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Lian Peng¹^ORCID,Johnston Ryne C.¹^ORCID,Parks Jerry M.¹^ORCID,Smith Jeremy C.¹

Affiliation:

1. UT/ORNL Center for Molecular Biophysics, Biosciences Division, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, Tennessee 37831-6309, United States

Funder

Biological and Environmental Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b01751

Reference84 articles.

1. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

2. Theoretical Calculations of Acid Dissociation Constants: A Review Article

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

4. Ionization-Specific Prediction of Blood–Brain Permeability

5. SAR of tertiary carbinamine derived BACE1 inhibitors: Role of aspartate ligand amine pKa in enzyme inhibition

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