Showing results (31-40 of 64) with videos related to
Sort By:
Pageof 7
The Journal of Physical Chemistry. B|April 2, 2014
Computational two-dimensional infrared spectroscopy without maps: N-methylacetamide in waterPierre-André Cazade, Tristan Bereau, Markus MeuwlyJournal of Chemical Theory and Computation|April 14, 2020
Kernel-Based Machine Learning for Efficient Simulations of Molecular LiquidsChristoph Scherer, René Scheid, Denis Andrienko, et al.Journal of Chemical Theory and Computation|July 3, 2023
Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular DynamicsBernadette Mohr, Diego van der Mast, Tristan BereauJournal of Chemical Theory and Computation|November 18, 2015
Transferable Atomic Multipole Machine Learning Models for Small Organic MoleculesTristan Bereau, Denis Andrienko, O Anatole von LilienfeldThe Journal of Chemical Physics|September 15, 2022
Broad chemical transferability in structure-based coarse-grainingKiran H Kanekal, Joseph F Rudzinski, Tristan BereauJournal of Chemical Theory and Computation|November 24, 2015
Coarse-Grained and Atomistic Simulations of the Salt-Stable Cowpea Chlorotic Mottle Virus (SS-CCMV) Subunit 26-49: β-Barrel Stability of the Hexamer and Pentamer GeometriesTristan Bereau, Christoph Globisch, Markus Deserno, et al.Journal of Chemical Information and Modeling|December 2, 2024
Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini SimulationsTristan Bereau, Luis J Walter, Joseph F RudzinskiScientific Data|February 15, 2020
Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeationsChristian Hoffmann, Alessia Centi, Roberto Menichetti, et al.Journal of Chemical Theory and Computation|May 10, 2016
Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase SimulationsKrystel El Hage, Tristan Bereau, Sofie Jakobsen, et al.The Journal of Chemical Physics|October 2, 2017
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean forceRoberto Menichetti, Kiran H Kanekal, Kurt Kremer, et al.Pageof 7