Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory
Author:
Affiliation:
1. Schrödinger, Inc., 120 West 45th St., New York, New York 10036, United States
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00537
Reference68 articles.
1. Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods
2. pKa Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson−Boltzmann Continuum−Solvation Model
3. Accurate prediction of basicity in aqueous solution with COSMO-RS
4. Solv-ccCA: Implicit Solvation and the Correlation Consistent Composite Approach for the Determination of pKa
5. Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
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