Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Author:
Affiliation:
1. Schrödinger, Inc., 120 West 45th Street, New York, New York 10036, United States
2. Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00805
Reference103 articles.
1. Theoretical Calculations of Acid Dissociation Constants: A Review Article
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4. Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances
5. Predicting pKa in Implicit Solvents: Current Status and Future Directions
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