Abstract
Heuristics based on physical insight have always been an important part of structure determination. However, recent efforts to model conformational ensembles and to make sense of sparse, ambiguous, and noisy data have revealed the value of detailed, quantitative physical models in structure determination. We review these two key challenges, describe different approaches to physical modeling in structure determination, and illustrate several successes and emerging technologies enabled by physical modeling.
Highlights
Quantitative physical modeling is emerging as a key tool in structure determination
There are different approaches to incorporate physical modeling into structure determination
Modeling conformational ensembles and making sense of sparse, noisy, and ambiguous data are two challenges where physical modeling can play a prominent role