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The Journal of Chemical Physics|January 22, 2025
Entropy-based methods for formulating bottom-up ultra-coarse-grained modelsPatrick G Sahrmann, Gregory A VothJournal of Chemical Theory and Computation|November 13, 2024
Enhancing the Assembly Properties of Bottom-Up Coarse-Grained PhospholipidsPatrick G Sahrmann, Gregory A VothJournal of the American Chemical Society|March 27, 2026
Hydration-Controlled Proton Transport in Respiratory Complex IJong Ho Choi, Gregory A VothJournal of Chemical Theory and Computation|August 5, 2018
Biasing Smarter, Not Harder, by Partitioning Collective Variables into Families in Parallel Bias MetadynamicsArushi Prakash, Christopher D Fu, Massimiliano Bonomi, et al.Langmuir : the ACS Journal of Surfaces and Colloids|October 6, 2017
Investigating the Role of Phosphorylation in the Binding of Silaffin Peptide R5 to Silica with Molecular Dynamics SimulationsK G Sprenger, Arushi Prakash, Gary Drobny, et al.Journal of Chemical Theory and Computation|February 18, 2017
Assessing Generic Collective Variables for Determining Reaction Rates in Metadynamics SimulationsChristopher D Fu, Luiz F L Oliveira, Jim PfaendtnerChemical Science|July 5, 2021
Attention-based generative models for de novo molecular designOrion Dollar, Nisarg Joshi, David A C Beck, et al.Biomacromolecules|February 15, 2018
Peptoid Backbone Flexibilility Dictates Its Interaction with Water and Surfaces: A Molecular Dynamics InvestigationArushi Prakash, Marcel D Baer, Christopher J Mundy, et al.Current Opinion in Structural Biology|April 3, 2018
Organizing membrane-curving proteins: the emerging dynamical pictureMijo Simunovic, Patricia Bassereau, Gregory A VothThe Journal of Chemical Physics|April 22, 2019
Coarse-graining involving virtual sites: Centers of symmetry coarse-grainingJaehyeok Jin, Yining Han, Gregory A VothPageof 60