Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pKa Calculations-Reference-Cited by-同舟云学术

Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pKa Calculations

Published:2016-12-14 Issue:1 Volume:13 Page:147-160
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dobrev Plamen¹,Donnini Serena,Groenhof Gerrit,Grubmüller Helmut¹

Affiliation:

1. Theoretical & Computational Biophysics Department, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany

Funder

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00807

Reference43 articles.

1. Molecular Dynamics At a Constant pH

2. Constant-pH molecular dynamics using continuous titration coordinates

3. Constant pH Molecular Dynamics with Proton Tautomerism

4. Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange

5. Simulating pH Titration of a Single Surfactant in Ionic and Nonionic Surfactant Micelles

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