Incorporating physics to overcome data scarcity in predictive modeling of protein function: A case study of BK channels.

ABSTRACT: Machine learning has played transformative roles in numerous chemical and biophysical problems such as protein folding where large amount of data exists. Nonetheless, many important problems remain challenging for data-driven machine learning approaches due to the limitation of data scarcity. One approach to overcome data scarcity is to incorporate physical principles such as through molecular modeling and simulation. Here, we focus on the big potassium (BK) channels that play important roles in cardiovascular and neural systems. Many mutants of BK channel are associated with various neurological and cardiovascular diseases, but the molecular effects are unknown. The voltage gating properties of BK channels have been characterized for 473 site-specific mutations experimentally over the las

SUBMITTER: Nordquist E 

PROVIDER: S-EPMC10529646 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature