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The Journal of Chemical Physics|July 9, 2021
Data-driven equation for drug-membrane permeability across drugs and membranesArghya Dutta, Jilles Vreeken, Luca M Ghiringhelli, et al.Biophysical Journal|February 21, 2020
Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean ForceAlessia Centi, Arghya Dutta, Sapun H Parekh, et al.Physical Review. E|October 24, 2019
Controlled exploration of chemical space by machine learning of coarse-grained representationsChristian Hoffmann, Roberto Menichetti, Kiran H Kanekal, et al.The Journal of Chemical Physics|January 3, 2020
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlationsSvenja J Wörner, Tristan Bereau, Kurt Kremer, et al.Frontiers in Chemistry|September 26, 2022
Benchmarking coarse-grained models of organic semiconductors via deep backmappingMarc Stieffenhofer, Christoph Scherer, Falk May, et al.Soft Matter|October 1, 2020
Free-energy landscape of polymer-crystal polymorphismChan Liu, Jan Gerit Brandenburg, Omar Valsson, et al.The Journal of Chemical Physics|July 2, 2018
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learningTristan Bereau, Robert A DiStasio, Alexandre Tkatchenko, et al.The Journal of Physical Chemistry. B|September 24, 2021
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine TrimerPadmabati Mondal, Pierre-André Cazade, Akshaya K Das, et al.The Journal of Chemical Physics|January 3, 2016
Folding and insertion thermodynamics of the transmembrane WALP peptideTristan Bereau, W F Drew Bennett, Jim Pfaendtner, et al.Journal of Chemical Information and Modeling|December 6, 2013
Deriving static atomic multipoles from the electrostatic potentialChristian Kramer, Tristan Bereau, Alexander Spinn, et al.Pageof 7