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Professor Arjun Saha headshot

Arjun Saha

  • Member, Milwaukee Institute for Drug Discovery (MIDD)

Assistant Professor of Chemistry and Biochemistry

Research Area
Research in Saha lab will involve development and application of novel computational chemistry and biophysics approaches to gain fundamental understanding of remarkable biological processes and their relation to complex diseases. This knowledge will further be used to design small molecules either to inhibit or to enhance particular biological function facilitating drug discovery for cancer and neurodegenerative diseases (e.g., Alzheimer鈥檚, Parkinson鈥檚, Dementia). To achieve this goal, state-of-the-art computer aided drug discovery techniques will be implemented in collaboration with medicinal chemistry, biochemistry and experimental biophysical research groups (both in academia and in pharmaceutical industry). Researchers in Saha lab will develop skills and expertise in advanced molecular modeling techniques (e.g., Machine Learning, Coarse grained Molecular Dynamics, Quantum Mechanics/Molecular Mechanics, Cheminformatics) as well as simulated exposure to computational drug discovery research as in Big Pharma.

Projects

  • Understanding protein misfolding through machine learning and large-scale molecular dynamics simulation.
  • Design of covalent inhibitors for ubiquitin proteasome system through computational enzymology.
  • Understanding mechanochemical process in motor proteins through electrostatic-enhanced coarse-grained molecular dynamics.

Selected Publications听(*Corresponding author)

  • Deepa Jonnalagadda,鈥� Yasuyuki Kihara,鈥� Aran Groves,鈥� Manisha Ray,听Arjun Saha, Hyeon-Cheol Lee, Tomomi Furihata, Takehiko Yokomizo, Edward V. Quadros, Richard Rivera, Jerold Chun 鈥溾�� (Under review) (鈥燙o-First author).
  • Jiao Zhou,听Arjun Saha*, Ziwei Huang*, Arieh Warshel* 鈥溾�澨�Journal of the American Chemical Society,听2022, 144, 7568.
  • Arjun Saha, Arieh Warshel* 鈥溾��听Proceedings of the National Academy of Sciences of the United States of America,听2021,听118, e2104245118.
  • Vikrant Tripathy,听Arjun Saha,* Krishnan Raghavachari,* 鈥溾�澨�Journal of Computational Chemistry,听2021,听42, 719.
  • Arjun Saha,听Gabriel Oanca, Dibyendu Mondal and Arieh Warshel* 鈥溾�澨�Journal of Physical Chemistry B听2020,听124, 5626.
  • Gabriel Oanca, Mojgan Asadi,听Arjun Saha, Balajee Ramachandran, Arieh Warshel* 鈥溾�澨�Journal of Physical Chemistry B2020,听124, 11349.
  • Arjun Saha, Teena Varghese, Annie Liu, Tara Mirzadegan and Michael Hack* 鈥溾�澨�Journal of Chemical Information and Modeling,听2018,听58, 2057.
  • Arjun Saha,听Amy Shih, Tara Mirzadegan and Mark Seierstad* 鈥溾�澨�Journal of Chemical Theory and Computation,听2018,听14, 5815.
  • Manisha Ray,听Arjun Saha, Krishnan Raghavachari, 鈥溾�澨�Chem. Chem. Phys.,听2016,听18, 25687.
  • Krishnan Raghavachari* and听Arjun Saha,听鈥溾�澨�Chemical Reviews,听2015,听115, 5643.