# Multiscale Computer Simulation of Key Biomolecular Processes in the Cell

> **NIH NIH R01** · UNIVERSITY OF CHICAGO · 2022 · $342,017

## Abstract

Project Summary
 Protein-protein interactions, self-assembly, and membrane targeting and remodeling are intimately
associated with many critical cellular phenomena, including endocytosis, infection, immune response, organelle
formation, cell division, signaling, and movement. These processes are innately multiscale, as they span from
the molecular to nanoscopic to mesoscopic time and length scales. For instance, the molecular-level
interactions between collections of proteins and the lipid membrane can have a profound effect on the large
scale membrane morphology. Likewise, the atomistic details of actin and actin-binding protein interactions
propagate to much longer length and time scales involving protein assembly processes in the cellular
cytoskeleton. Therefore, the main scientific premise of this project is that it is critical to study, in a coupled
fashion across multiple scales, the propagation of local molecular interactions upward in scale to the collective
behavior at the cellular level. The research involves the continued development and application of novel
multiscale, coarse-grained computational methods that are ideally suited to investigate the collective
interactions of proteins with other proteins and with membranes, within the context of key cellular phenomena
 There are two main overarching aims of this research: (1) the continued development of new multiscale
simulation methods that can be utilized to study increasingly complex aspects of large scale protein-protein and
protein-mediated membrane processes, and (2) the elaboration of the mechanisms by which key proteins target
and remodel realistic biological membranes, and how proteins interact and self-assemble with one another in
the cytoskeleton and at the cytoskeleton-membrane interface. In collaboration with leading experimental
researchers, the applications of the multiscale simulations will include studies of realistic membrane models,
protein-mediated remodeling of membranes and actin filaments, the interaction of actin filaments with peripheral
membrane proteins to regulate membrane curvature, and the mechanism of highly ordered coat protein-induced
membrane remodeling. The overarching long term goal of this research is to continue to develop and apply a
powerful and systematic multiscale computational approach for the study of realistic biomolecular phenomena
of significant importance to various cellular phenomena.

## Key facts

- **NIH application ID:** 10365897
- **Project number:** 2R01GM063796-18
- **Recipient organization:** UNIVERSITY OF CHICAGO
- **Principal Investigator:** Gregory A. Voth
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2022
- **Award amount:** $342,017
- **Award type:** 2
- **Project period:** 2001-06-01 → 2026-02-28

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10365897

## Citation

> US National Institutes of Health, RePORTER application 10365897, Multiscale Computer Simulation of Key Biomolecular Processes in the Cell (2R01GM063796-18). Retrieved via AI Analytics 2026-05-24 from https://api.ai-analytics.org/grant/nih/10365897. Licensed CC0.

---

*[NIH grants dataset](/datasets/nih-grants) · CC0 1.0*