about the group

The research interests in our group are a combination of topics that span the domains of biology, chemistry, data informatics, and high performance computing. We develop and use theoretical methods, computational simulations along with data analysis techniques to investigate biomolecules. We are particularly interested in biomolecules that have implications for clean energy, environment and human health. We closely work with experimental collaborators for development and validation of our computational models.

In the area of biology and chemistry, at the molecular level we are interested in allosteric modulator design for development of safer medicines, and enzyme design and engineering for industrial applications. Using a combination of computational techniques developed in the group over the last decade, we have developed a biophysical model of how enzyme catalysis works. This model provides new insights into how the solvent-enzyme coupling drives enzyme catalysis through long-range interactions in the enzyme structure. This biophysical model is being applied (in collaboration with industrial partners) to development of new allosteric modulators and hypercatalytic enzymes.

On the other side, in the area of computational science and engineering we are actively involved in designing new computational algorithms and software performance optimization on emerging hardware architectures (including heterogeneous architectures with FPGAs and GPUs), and open source software development. We have optimized and ported molecular dynamics code on GPUs with 20 fold speed-up compared to the CPU-only code. The insights gained are being applied to optimize popular codes and methods on the current and future heterogeneous architectures. We are also investigating fault-tolerance and performance auto-tuning strategies for improved end-user productivity on the future computing platforms.

Other software developed in the group include VigyaanCD, an open source software workbench for bio/chemical modeling.



Education

1996

Bachelor of Technology

Indian Institute of Technology-Delhi, New Delhi, India (Biochemical Engineering and Biotechnology)

1997

Master of Technology

Indian Institute of Technology-Delhi, New Delhi, India (Biochemical Engineering and Biotechnology)

2002

Ph.D.

The Pennsylvania State University, University Park, PA Thesis Advisor: Prof. Sharon Hammes-Schiffer

2002-2005

Post-doctoral Research Associate

Computer Science and Mathematics Division, ORNL

Past Positions

2005-2007

Associate R&D Scientist

Computational Biology Institute & Computer Science and Mathematics Division, ORNL

2005-2017

Adjunct Faculty, Graduate Program in Genome Science & Technology

University of Tennessee, Knoxville

2007-2011

Adjunct Faculty, Department of Biochemistry

Cellular and Molecular Biology University of Tennessee, Knoxville

2008-2011

R&D Scientist

Computational Biology Institute & Computer Science and Mathematics Division, ORNL