# Efficient and Accurate Force Fields for Computer-Aided Drug Design

> **NIH NIH R01** · UNIVERSITY OF ARKANSAS AT FAYETTEVILLE · 2021 · $294,607

## Abstract

Efficient and Accurate Force Fields for Computer-Aided-Drug Design
Computer-aided drug design is hampered by the limited accuracy in the force fields that describe the
interactions between drug molecules, their targets, and shared environment. An automated protocol, adaptive
force matching (AFM), is proposed for creating customized force fields that enable more efficient and accurate
computational studies of the structure and function of drug candidates. Putting AFM in place will require the
adaption of highly efficient techniques for sampling of configurations and quantum mechanical calculations of
large systems. The approach will be developed and evaluated in a series of aims with increasing complexity. In
the first two aims, force fields are generated for prediction of hydration free energies of small drug-like
molecules and of the binding affinities for guest-host pairs. The performance of the method will be tested on
examples from the recent SAMPL4 competition. In the last aim, force fields are created for simulations that
allow one to identify nisin derivatives with improved solubility and stability at physiological pH as required for
the design of nisin-based novel antibiotics. This class of drug is generally referred to as lantibiotics, and it
carries the promise to address the increasingly severe problem of multi-drug resistant bacterial infection.

## Key facts

- **NIH application ID:** 10092175
- **Project number:** 5R01GM120578-05
- **Recipient organization:** UNIVERSITY OF ARKANSAS AT FAYETTEVILLE
- **Principal Investigator:** Feng Wang
- **Activity code:** R01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2021
- **Award amount:** $294,607
- **Award type:** 5
- **Project period:** 2017-01-01 → 2023-12-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10092175

## Citation

> US National Institutes of Health, RePORTER application 10092175, Efficient and Accurate Force Fields for Computer-Aided Drug Design (5R01GM120578-05). Retrieved via AI Analytics 2026-05-22 from https://api.ai-analytics.org/grant/nih/10092175. Licensed CC0.

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