Molecular modeling and simulation is now recognized as a field on its
own right capable of making key mechanistic insights into biomolecular processes.
Notable successes include prediction of conformational transitions and
mechanisms; generation of new insights into biomolecular activity; and thriving
collaborations between modeling and experimentation, including experiments
driven by modelinghemical. As examples from my lab, I will describe
mesoscale and multiscale modeling applications of genome folding, showing
how we use tailored algorithms like DiSCO (Discrete Surface Charge Optimization)
and Brownian dynamics to fold genes, recover chromosome conformations
from Hi-C maps, and solve frontier problems in the epigenetic
regulation of the genome and its relation to human disease.