Publications by authors named "Josh Fass"

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Proteomic Barcoding Platform for Macromolecular Screening and Delivery.
Ning Wang, Nicole A Mcneer, Elliot Eton, Josh Fass, Alex Kentsis

J Proteome Res· June 2024

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End-to-end differentiable construction of molecular mechanics force fields.
Yuanqing Wang, Josh Fass, Benjamin Kaminow, John E Herr, Dominic Rufa

Chem Sci· October 2022

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Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models.
Owen C Madin, Simon Boothroyd, Richard A Messerly, Josh Fass, John D Chodera

J Chem Inf Model· February 2022

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Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution.
Marcus Wieder, Josh Fass, John D Chodera

Chem Sci· September 2021

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Toward Learned Chemical Perception of Force Field Typing Rules.
Camila Zanette, Caitlin C Bannan, Christopher I Bayly, Josh Fass, Michael K Gilson

J Chem Theory Comput· January 2019

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Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo.
Samuel C Gill, Nathan M Lim, Patrick B Grinaway, Ariën S Rustenburg, Josh Fass

J Phys Chem B· May 2018

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Biomolecular Simulations under Realistic Macroscopic Salt Conditions.
Gregory A Ross, Ariën S Rustenburg, Patrick B Grinaway, Josh Fass, John D Chodera

J Phys Chem B· May 2018

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Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems.
Josh Fass, David A Sivak, Gavin E Crooks, Kyle A Beauchamp, Benedict Leimkuhler

Entropy (Basel)· May 2018

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