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physics.bio-ph2026
Deep Generative Markov State Models with Experimental Restraints
Robert M. Raddi, Vincent A. Voelz
A central challenge in molecular modeling is reconciling simulations with experimental observables, as force-field inaccuracies can distort equilibrium populations and long-timesca…
physics.bio-ph2024★ 1 cited
Automatic Forward Model Parameterization with Bayesian Inference of Conformational Populations
Robert M. Raddi, Tim Marshall, Vincent A. Voelz
To quantify how well theoretical predictions of structural ensembles agree with experimental measurements, we depend on the accuracy of forward models. These models are computation…