Calculation of Derivative Thermodynamic Hydration and Aqueous Partial Molar Properties of Ions Based on Atomistic Simulations
Author:
Affiliation:
1. Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland
2. Institute for Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Vienna, Austria
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct300260q
Reference103 articles.
1. Influence of Artificial Periodicity and Ionic Strength in Molecular Dynamics Simulations of Charged Biomolecules Employing Lattice-Sum Methods
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3. Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions
4. Hydration of chloride and bromide anions: determination of relative free energy by computer simulation
5. Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process
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