MolSSI/Tapia Center Webinar: Dr. Doaa Altarawy

The Richard E. Tapia Center for Excellence and Equity at Rice University is sponsoring a webinar featuring MolSSI Software Scientist, Dr. Doaa Altarawy, on Monday, April 23rd, at 4:00pm EDT.

RSVP here:

Computational molecular science (CMS) software is facing many challenges. CMS programs contain millions of lines of code, are written in diverse programming languages, and require hundreds of programmers to develop and maintain.  Running a single CMS program requires intensive knowledge and experience in the input parameters, with typically dozens of control parameters and several input files. No common standards exist for input/output file formats or for Application Programming Interfaces  (APIs) which makes interoperability between libraries very difficult.  Many codes are complex and not designed to be extensible. Consequently, users cannot easily switch between codes, compare results, reproduce earlier research, or combine multiple codes to solve more complex problems.

In this special webinar, Dr. Altarawy will discuss how the MolSSI is addressing these challenges to advance the automation of simulations in computational molecular science.


Doaa received her B.S. degree in computer and systems engineering from Alexandria University in Egypt, ranked second in her class.  While she was working on her M.Sc. in computer science and computational biology from the same university, she worked for two years as a software engineer in a leading software company in the middle east and north Africa, eSpace, to sharpen her software development skills. In that position, she learned to apply best practices in software design, implementation, testing, version control, and documentation.  After completing her masters, Doaa earned a Ph.D. fellowship from the VT-MENA program to study at Virginia Tech and began her Ph.D. studies in computer science in 2012 under the supervision of Prof. Lenwood Heath. Her research interests include machine learning, algorithms, software engineering, visualization, and computational biology.