Multiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation-Reference-Cited by-同舟云学术

Multiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation

Published:2014-05-14 Issue:7 Volume:10 Page:2729-2737
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nelson J. Gard¹,Peng Yuxing¹,Silverstein Daniel W.¹,Swanson Jessica M. J.¹

Affiliation:

1. Department of Chemistry, Institute for Biophysical Dynamics, and Computation Institute, University of Chicago, 5735 S. Ellis Ave., Chicago, Illinois 60637, United States

Funder

National Science Foundation

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct500250f

Reference56 articles.

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4. A Reliable and Efficient First Principles-Based Method for Predicting pKa Values. 2. Organic Acids

5. An accurate density functional theory based estimation of pKa values of polar residues combined with experimental data: from amino acids to minimal proteins

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