Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: First-principles free energy and entropy calculations-Reference-Cited by-同舟云学术

Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: First-principles free energy and entropy calculations

Published:2010-02-21 Issue:7 Volume:132 Page:074112
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Maurer Patrick,Iftimie Radu

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.3317398

Reference126 articles.

1. Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

2. Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems

3. Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations

4. Studies of Proton Translocations in Biological Systems: Simulating Proton Transport in Carbonic Anhydrase by EVB-Based Models

5. Voltage-Gated Proton Channels and Other Proton Transfer Pathways

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