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RCMI at Xavier University: Molecular Structure and Modeling Core

About Us


The Molecular Structure & Modeling Core provides small molecule crystallography services and advanced molecular modeling and simulation techniques to support biomedical research. These core services accelerate new drug design and development, and improve our understanding of the principles underlying biological processes.


The Molecular Structure and Modeling Core laboratory has been established to provide technical services to support faculty researchers involved in cancer research and drug design at Xavier University. Drug design methods use molecular structure information and modeling methods to determine structure patterns among active and inactive compounds, identify and compare potential active sites, and screen databases to identify new leads. X-ray crystallography provides structure coordinates for druglike, organic compounds and small peptides. The goal of this core laboratory is to provide small molecule X-ray crystallographic services as well as to support ligand-based and structure-based drug design projects at any stage. The long term goal is to develop resources in order to enhance cancer related biomedical research capability at Xavier University. To achieve this goal, the Molecular Structure and Modeling Core Laboratory has set the following specific aims:


  1. To recruit and provide salary support for a Ph.D. level scientist to provide molecular modeling services and training in support of faculty research projects,
  2. To enhance and upgrade existing molecular modeling equipment and software,
  3. To purchase a state-of-the-art X-ray diffractometer, and
  4. To provide support and maintenance costs for existing and new equipment.


Madhu Mottamal, Ph.D. | Core Manager | Ph: (504) 520-5084 | Fax: (504) 520-7942

Location and hours of operation

Hours Location

9:00 AM - 5:00 PM M-F   

Xavier University of Louisiana
1 Drexel Drive
New Orleans, LA 70125




Links and Resources




Name Role Phone Email Location
Madhu Mottamal, Ph.D.
Core Manager/ Molecular Modeler
504 520 5084
NCF 306
Naijue Zhu, Ph.D.
X-ray Crystallographer
504 520 5084
NCF 306


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