# CHARMM-GUI Development for Biomolecular Modeling and Simulation Community

> **NIH NIH R01** · LEHIGH UNIVERSITY · 2020 · $257,297

## Abstract

PROJECT SUMMARY/ABSTRACT
Through the development and maintenance over the past 13 years, CHARMM-GUI (http://www.charmm-gui.org)
has become an essential web-based resource for the interactive construction of complex biomolecular simulation
systems and the preparation of their inputs with well-established and reproducible simulation protocols for state-
of-the-art molecular simulations using widely used programs, such as CHARMM, NAMD, GROMACS, AMBER,
GENESIS, TINKER, LAMMPS, Desmond, and OpenMM. CHARMM-GUI has also significantly reduced the
learning curve that prevents non-experts (e.g., experimentalists) from utilizing modeling and simulation to study
their systems. In this application, following requests from CHARMM-GUI users and broad MD simulation
package developers, three specific aims are proposed to extend the functionality of CHARMM-GUI to support a
broader range of modeling and simulation community with more diverse force field selection and advanced
techniques. Specifically, AIM1 is to support a more complete list of additive and polarizable force fields for all-
and united-atom simulations. AIM 2 is to develop QM/MM Interfacer for QM and QM/MM calculations. Finally,
AIM 3 will extend the functionality of CHARMM-GUI with non-CHARMM implicit solvent models, SILCS-based
simulations (Site Identification by Ligand Competitive Saturation), ligand binding free energy calculations,
constant pH simulations, replica-exchange simulations, ion transport simulations, targeted/steered simulations,
and path sampling. The successful completion of the proposed project is expected to provide an effective one-
stop online resource for biomedical research community to carry out innovative and novel biomolecular modeling
and simulation research for the prevention and treatment of human disease.

## Key facts

- **NIH application ID:** 10027337
- **Project number:** 1R01GM138472-01
- **Recipient organization:** LEHIGH UNIVERSITY
- **Principal Investigator:** Wonpil Im
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2020
- **Award amount:** $257,297
- **Award type:** 1
- **Project period:** 2020-08-01 → 2024-07-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10027337

## Citation

> US National Institutes of Health, RePORTER application 10027337, CHARMM-GUI Development for Biomolecular Modeling and Simulation Community (1R01GM138472-01). Retrieved via AI Analytics 2026-05-23 from https://api.ai-analytics.org/grant/nih/10027337. Licensed CC0.

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