Computational Chemistry Shared Resource – Services
Contact Information
Sivanesan Dakshanamurthy, PhD, MBA
Director of CCSR
Telephone: (202) 687-2347
Email: sd233@georgetown.edu
Office: New Research Building E401
Web: http://faculty.georgetown.edu/sd233
CCSR Services
CCSR provides a range of support services including new small molecule screening & discovery, drug repurposing, chemo-and pharmaco-informatics, systems pharmacology, and molecular modeling services listed below.
Small Molecule Virtual Screening
A major goal of the CCSR is to aid in the discovery and design of novel small molecule drugs by rapidly identifying and refining promising compounds utilizing a variety of strategies, including:
- Structure based virtual high-throughput screening of small molecules to identify potential lead compounds
- Drug Repurposing Screens
- Lead modification of small molecule scaffolds to optimize potency and specificity
Molecular Modeling and Analysis
Determining the structure and properties of biomolecules for understanding the fundamentals of protein-protein interactions, and small molecule design.
- Protein sequence analysis and 3D structure predictions
- Protein-ligand, and protein-protein interactions, protein-antibody, antigen-antibody docking
Biomolecule Simulations
The CCSR performs sophisticated simulations of the potential interactions between macromolecules, ligands, membrane surfaces, and metal ions using molecular mechanics, quantum mechanics, molecular dynamics calculations.
Capabilities include:
- Prediction of dynamicity of proteins using molecular dynamics simulations
- Optimization and minimization of proteins, and other biomolecules using Molecular mechanics simulations
- Predicting effects of amino acid mutations or modifications on properties such as structural alterations, protein folding & stability, binding affinity
Chemo-Informatics Services
The Cheminformatics service supports compound management, SAR analysis, and data simulations. The 2D and 3D SAR results can be further utilized in small-molecule design for custom synthesis or commercial acquisition of follow-up compounds. Services include:
- Generation and validation of qualitative and quantitative ligand based pharmacophore models to identify more potent candidates.
- Ligand structure based virtual screening to identity potent small molecules
- Generation of quantitative structure activity relationships (2D-3D QSAR) lead candidates
- Design of follow-up compounds or libraries
- Prediction of ADME-Tox properties
Systems Pharmacology/Network Services.
We provide support that integrates computational chemistry data simulations with network biology/medicine data.
- Integrated systems pharmacology and cellular network analysis.