NIH R01 · 2025
WESTPA: A high-performance framework for simulating at the frontiers of biology
WESTPA: A high-performance framework for simulating at the frontiers of biology (Renewal) There is a ‘silicon ceiling’ that ultimately limits many, if not most, types of dynamical biological simulations. That is, even the world’s most powerful computers cannot generate sufficiently long simulations, whether for atomistic models of proteins or for realistic models of cell behavior. In many cases, the key events may occur beyond simulation timescales – such as large conformational transitions in proteins, drug membrane permeation, or transitions of cell behavior from healthy to pathological states. The WESTPA software package is a powerful ‘meta tool’—software that controls other…
From the public funding record at NIH RePORTER. Describes the funded project, not the reviews below.