# WESTPA: A high-performance framework for simulating at the frontiers of biology

> **NIH NIH R01** · UNIVERSITY OF PITTSBURGH AT PITTSBURGH · 2024 · $370,828

## Abstract

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 software–which can make possible computations which otherwise would be impossible within a
given computing budget, while letting researchers continue to use simulation engines and models of
their choice. WESTPA appears to be the most commonly used platform for simulating ‘rare events’ at
different scales. WESTPA controls existing dynamics engines by orchestrating up to thousands of
trajectories run natively by those packages at any scale (e.g., OpenMM, Amber, BioNetGen, MCell)
using a ‘weighted ensemble’ strategy. Not only does WESTPA automatically parallelize the use of
dynamics engines – but because of the statistical process by which trajectories are added and
removed, WESTPA can obtain estimates of key kinetic and equilibrium observables in significantly less
computing time than would be required in ordinary parallelization. The aims of the proposal are (i) to
optimize WESTPA for cloud computing and supercomputing platforms, engineering interoperability with
state-of-the-art machine learning frameworks, and improving its ease of use; (ii) to make algorithmic
advances to enable applications to ever more challenging problems; (iii) to demonstrate the
effectiveness of WESTPA through a series of “showcase” examples from molecular to cellular scale
using a variety of dynamics engines; and (iv) to continue offering individualized guidance to
researchers, user support, training tutorials, and workshops. Completion of the aims will enable the
investigators, their experimental and computational collaborators, and users throughout the world to
make a wide range of contributions to the burgeoning field of biological simulation at multiple scales.

## Key facts

- **NIH application ID:** 10908703
- **Project number:** 5R01GM115805-10
- **Recipient organization:** UNIVERSITY OF PITTSBURGH AT PITTSBURGH
- **Principal Investigator:** LILLIAN T CHONG
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2024
- **Award amount:** $370,828
- **Award type:** 5
- **Project period:** 2015-08-01 → 2027-06-30

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10908703

## Citation

> US National Institutes of Health, RePORTER application 10908703, WESTPA: A high-performance framework for simulating at the frontiers of biology (5R01GM115805-10). Retrieved via AI Analytics 2026-05-24 from https://api.ai-analytics.org/grant/nih/10908703. Licensed CC0.

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