Designing self-assembling kinetics with differentiable statistical physics models.

ABSTRACT: The inverse problem of designing component interactions to target emergent structure is fundamental to numerous applications in biotechnology, materials science, and statistical physics. Equally important is the inverse problem of designing emergent kinetics, but this has received considerably less attention. Using recent advances in automatic differentiation, we show how kinetic pathways can be precisely designed by directly differentiating through statistical physics models, namely free energy calculations and molecular dynamics simulations. We consider two systems that are crucial to our understanding of structural self-assembly: bulk crystallization and small nanoclusters. In each case, we are able to assemble precise dynamical features. Using gradient information, we manipulate intera

SUBMITTER: Goodrich CP 

PROVIDER: S-EPMC7958177 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature