# CHARMM-GUI Development for Biomolecular Modeling and Simulation Community

> **NIH NIH R01** · LEHIGH UNIVERSITY · 2021 · $115,814

## Abstract

Below is the original summary to fill this mandatory field
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:** 10386324
- **Project number:** 3R01GM138472-02S1
- **Recipient organization:** LEHIGH UNIVERSITY
- **Principal Investigator:** Wonpil Im
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2021
- **Award amount:** $115,814
- **Award type:** 3
- **Project period:** 2020-08-01 → 2024-07-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10386324

## Citation

> US National Institutes of Health, RePORTER application 10386324, CHARMM-GUI Development for Biomolecular Modeling and Simulation Community (3R01GM138472-02S1). Retrieved via AI Analytics 2026-05-23 from https://api.ai-analytics.org/grant/nih/10386324. Licensed CC0.

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