Molecular Dynamics Modeling Simulation Platform software

Background
The Food and Drug Administration’s (FDA) Office of Product Quality and Research (OPQR) is seeking to advance the adoption of emerging technologies for pharmaceutical manufacturing. The goal of this contract is to obtain a molecular dynamics modeling simulation platform software that supports research in assessing the impact of manufacturing process parameters, material attributes, and end-user handling on the quality and performance of complex drug products and biologics. OPQR utilizes advanced molecular dynamic simulation tools powered by artificial intelligence (AI) and machine learning (ML) for various studies related to drug interactions.

Work Details
The contractor shall provide a molecular dynamics modeling simulation platform software package with the following specifications:
- High-performance capability for designing, modeling, and simulating biological interactions including protein-excipient interactions, protein-ligand complexes, and macromolecular complexes.
- A validated framework for calculating energies and forces using atomistic force field models.
- Comprehensive coverage of chemical space for small molecules, biologics, and materials science applications.
- User-friendly interface suitable for both novice and experienced users.
- Machine learning features for predicting molecular properties based on chemical structure.
- Robust data management workflow to handle large volumes of data efficiently.
- Compliance with Section 508 accessibility standards.
The quantity required is one software package for a duration of 12 months.

Period of Performance
12 months from the date of award.

Place of Performance
The services will be performed at locations specified by the FDA.