Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
Author:
Affiliation:
1. Schrödinger, Inc., 1540 Broadway, New York, New York10036, United States
2. Department of Chemistry, Columbia University, 3000 Broadway, MC 3110, New York, New York10036, 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.2c00954
Reference35 articles.
1. The pK a Cooperative: A collaborative effort to advance structure-based calculations of pK a values and electrostatic effects in proteins
2. Computer Prediction of pKa Values in Small Molecules and Proteins
3. λ-Dynamics free energy simulation methods
4. PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions
5. H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations
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