2 papers
physics.chem-ph2025
FlowBack-Adjoint: Physics-Aware and Energy-Guided Conditional Flow-Matching for All-Atom Protein Backmapping
Alex Berlaga, Michael S. Jones, Andrew L. Ferguson
Coarse-grained (CG) molecular models of proteins can substantially increase the time and length scales accessible to molecular dynamics simulations of proteins, but recovery of acc…
cond-mat.soft2024
A Modular and Extensible CHARMM-Compatible Model for All-Atom Simulation of Polypeptoids
Alex Berlaga, Kaylyn Torkelson, Aniruddha Seal +2
Peptoids (N-substituted glycines) are a class of sequence-defined synthetic peptidomimetic polymers with applications including drug delivery, catalysis, and biomimicry. Classical…