67 citations · 152 across the 10 of their papers we have counts for
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physics.comp-ph2021
Collective Variables for Free Energy Surface Tailoring -- Understanding and Modifying Functionality in Systems Dominated by Rare Events
Dan Mendels, Juan J. de Pablo
We introduce a method for elucidating and modifying the functionality of systems dominated by rare events that relies on the automated tuning of their underlying free energy surfac…
cond-mat.stat-mech2021
Solubility prediction of organic molecules with molecular dynamics simulations
Zoran Bjelobrk, Dan Mendels, Tarak Karmakar +2
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free…