2 papers
physics.bio-ph2025
Iterative improvement of free energy landscape reconstructions with optimal protocols derived from differentiable simulations
Oliver Cheng, Zosia Adamska, Michael P. Brenner +1
Free energy landscapes encode the kinetics, intermediates, and transition states that govern molecular processes and are thus a key target of single biomolecule research. Typical a…
physics.bio-ph2025
Fitting Coarse-Grained Models to Macroscopic Experimental Data via Automatic Differentiation
Ryan K. Krueger, Megan C. Engel, Ryan Hausen +1
Developing physics-based models for molecular simulation requires fitting many unknown parameters to diverse experimental datasets. Traditionally, this process is piecemeal and dif…