252 citations · 1k across the 43 of their papers we have counts for
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Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics
Joseph F. Rudzinski, Marc Radu, Tristan Bereau
Discrete-space kinetic models, i.e., Markov state models, have emerged as powerful tools for reducing the complexity of trajectories generated from molecular dynamics simulations.…
Accurate structure-based coarse-graining leads to consistent barrier-crossing dynamics
Tristan Bereau, Joseph F. Rudzinski
Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently l…
Polymorphism of syndiotactic polystyrene crystals from multiscale simulations
Chan Liu, Kurt Kremer, Tristan Bereau
Syndiotactic polystyrene (sPS) exhibits complex polymorphic behavior upon crystallization. Computational modeling of polymer crystallization has remained a challenging task because…
Drug-membrane permeability across chemical space
Roberto Menichetti, Kiran H. Kanekal, Tristan Bereau
Unraveling the relation between the chemical structure of small drug-like compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pha…