Explicit proton transfer in classical molecular dynamics simulations
Author:
Affiliation:
1. Computational Biomolecular Chemistry, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11; Göttingen D-37077, Germany
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Reference90 articles.
1. Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
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3. Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models
4. Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water
5. Ab initio QM/MM dynamics of H3O+ in water
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