Elucidating the Conformational Dependence of Calculated pKa Values-Reference-Cited by-同舟云学术

Elucidating the Conformational Dependence of Calculated pKa Values

Published:2006-05-27 Issue:4 Volume:2 Page:927-938
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Livesay Dennis R.¹,Jacobs Donald J.¹,Kanjanapangka Julie¹,Chea Eric¹,Cortez Hector¹,Garcia Jorge¹,Kidd Patrick¹,Marquez Mario Pulido¹,Pande Swati¹,Yang David¹

Affiliation:

1. Department of Chemistry, Center for Macromolecular Modeling & Materials Design, and Department of Biological Sciences, California State Polytechnic University, Pomona, California, and Department of Physics and Optical Science, University of North Carolina, Charlotte, North Carolina

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct600066z

Reference42 articles.

1. Structural Basis of Perturbed pKa Values of Catalytic Groups in Enzyme Active Sites

2. Structural determinants for ligand binding and catalysis of  triosephosphate isomerase

3. The evolutionary origins and catalytic importance of conserved electrostatic networks within TIM-barrel proteins

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Unraveling HIV protease flaps dynamics by Constant pH Molecular Dynamics simulations;Journal of Structural Biology;2016-08

2. Calculated pKa Variations Expose Dynamic Allosteric Communication Networks;Journal of the American Chemical Society;2016-02-05

3. Effect of methylation on the side-chain pK a value of arginine;Protein Science;2015-11-25

4. Flexibility Correlation between Active Site Regions Is Conserved across Four AmpC β-Lactamase Enzymes;PLOS ONE;2015-05-27

5. Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexes;Journal of Computational Chemistry;2012-05-23