539 citations · 2.2k across the 35 of their papers we have counts for
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The Hopping Mechanism of the Hydrated Excess Proton and Its Contribution to Proton Diffusion in Water
Christopher Arnsten, Chen Chen, Paul B. Calio +2
In this work a series of analyses are performed on ab initio molecular dynamics (AIMD) simulations of a hydrated excess proton in water to quantify the relative occurrence of conce…
Density Functional Theory-based Quantum Mechanics/Coarse-grained Molecular Mechanics: Theory and Implementation
Alexander V. Mironenko, Gregory A. Voth
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzym…
A Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water
Paul B. Calio, Glen M. Hocky, Gregory A. Voth
Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce cer…