Showing results (1-10 of 124) with videos related to
Sort By:
Pageof 13
Journal of Chemical Theory and Computation|June 5, 2026
Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular SimulationsPeter Eastman, Evan Pretti, Thomas E MarklandJournal of Chemical Theory and Computation|September 25, 2024
Nutmeg and SPICE: Models and Data for Biomolecular Machine LearningPeter Eastman, Benjamin P Pritchard, John D Chodera, et al.Journal of Chemical Information and Modeling|September 11, 2023
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular MechanicsRaimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, et al.Arxiv|March 11, 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular SimulationsRaul P Pelaez, Guillem Simeon, Raimondas Galvelis, et al.The Journal of Physical Chemistry. B|March 27, 2025
Characterizing the Sequence Landscape of Peptide Fibrillization with a Bottom-Up Coarse-Grained ModelEvan Pretti, M Scott ShellThe Journal of Chemical Physics|September 9, 2021
A microcanonical approach to temperature-transferable coarse-grained models using the relative entropyEvan Pretti, M Scott ShellProceedings of the National Academy of Sciences of the United States of America|November 20, 2023
Mapping the configurational landscape and aggregation phase behavior of the tau protein fragment PHF6Evan Pretti, M Scott ShellJournal of Chemical Theory and Computation|May 14, 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular SimulationsRaul P Pelaez, Guillem Simeon, Raimondas Galvelis, et al.ACS Nano|May 3, 2021
Temperature-Controlled Reconfigurable Nanoparticle Binary SuperlatticesRunfang Mao, Evan Pretti, Jeetain MittalThe Journal of Chemical Physics|July 5, 2013
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamicsAaron Kelly, Thomas E MarklandPageof 13