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The Journal of Chemical Physics|December 11, 2023
Can a coarse-grained water model capture the key physical features of the hydrophobic effect?Kuntal Ghosh, Timothy D Loose, Gregory A VothJournal of Chemical Theory and Computation|September 14, 2022
Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular DynamicsTimothy D Loose, Patrick G Sahrmann, Gregory A VothJournal of Chemical Theory and Computation|October 3, 2024
Changing Your Martini Can Still Give You a HangoverTimothy D Loose, Patrick G Sahrmann, Thomas S Qu, et al.The Journal of Physical Chemistry. B|November 30, 2023
Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient ModelsTimothy D Loose, Patrick G Sahrmann, Thomas S Qu, et al.Journal of Chemical Theory and Computation|February 21, 2023
Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual ParticlesPatrick G Sahrmann, Timothy D Loose, Aleksander E P Durumeric, et al.Journal of Chemical Theory and Computation|September 7, 2022
Bottom-up Coarse-Graining: Principles and PerspectivesJaehyeok Jin, Alexander J Pak, Aleksander E P Durumeric, et al.The Journal of Physical Chemistry. B|October 4, 2023
OpenMSCG: A Software Tool for Bottom-Up Coarse-GrainingYuxing Peng, Alexander J Pak, Aleksander E P Durumeric, et al.Pageof 1