# Core A  Computational Core

> **NIH NIH P01** · DREXEL UNIVERSITY · 2021 · $136,557

## Abstract

Core A: PROJECT SUMMARY
The Computational Core provides expertise at several stages of the overall Program workflow aimed at the
generation of new and improved inhibitors of the HIV-1 Env machine. This expertise includes pharmacophore-
based screening of external molecule databases to generate new lead molecules of interest, as well as
consultation and simulation-based evaluation of new congeners derived from the extant set of authentic
inhibitors already successfully generated by the Program. In each of these cases, we aim both to support the
generation of new molecules with superior activity, especially in terms of breadth across HIV-1 strains, and to
rationalize with 3D all-atom models the mechanisms by which our inhibitors interact with the HIV-1 envelope
glycoprotein complex (Env) in its various conformational states. The Computational Core employs the latest
and most reliable computational drug design software as well as custom algorithms for target preparation and
conformational sampling based on all-atom molecular dynamics simulations.

## Key facts

- **NIH application ID:** 10240538
- **Project number:** 5P01AI150471-25
- **Recipient organization:** DREXEL UNIVERSITY
- **Principal Investigator:** CAMERON F ABRAMS
- **Activity code:** P01 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2021
- **Award amount:** $136,557
- **Award type:** 5
- **Project period:** 1997-08-01 → 2023-08-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/10240538

## Citation

> US National Institutes of Health, RePORTER application 10240538, Core A  Computational Core (5P01AI150471-25). Retrieved via AI Analytics 2026-05-24 from https://api.ai-analytics.org/grant/nih/10240538. Licensed CC0.

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