Photo of Arjun Saha

Arjun Saha

  • Assistant Professor, Chemistry & Biochemistry

Education

Teaching Schedule

Course Num Title Meets
CHEM 561-401 Physical Chemistry I WF 12:30pm-1:45pm
CHEM 561-601 Physical Chemistry I F 2pm-2:50pm
CHEM 561G-401 Physical Chemistry I WF 12:30pm-1:45pm
CHEM 561G-601 Physical Chemistry I F 2pm-2:50pm
CHEM 762-001 Topics in Physical Chemistry: Computer Modeling in Chemistry MW 3:30pm-4:45pm
CHEM 935-001 Advanced Seminar in Physical Chemistry No Meeting Pattern

Research Interests

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’s, Parkinson’s, 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

Deepa Jonnalagadda,† Yasuyuki Kihara,† Aran Groves,† Manisha Ray, Arjun Saha, Hyeon-Cheol Lee, Tomomi Furihata, Takehiko Yokomizo, Edward V. Quadros, Richard Rivera, Jerold Chun “Fingolimod Manipulates Vitamin B12-TCN2-CD320 System to Safeguard against Neuroinflammatory Demyelination” (Under review) (†Co-First author).
Jiao Zhou, Arjun Saha*, Ziwei Huang*, Arieh Warshel* “Fast and Accurate Prediction of Absolute Binding Free Energies of Covalent Inhibitors for SARS-COV-2 and Proteasome” Journal of the American Chemical Society, 2022, 144, 7568.
Arjun Saha, Arieh Warshel* “Simulating the Directional Translocation of the Substrate by 26S Proteasome AAA+ Motor in 26S Proteasome Proceedings of the National Academy of Sciences of the United States of America2021118, e2104245118.
Vikrant Tripathy, Arjun Saha,* Krishnan Raghavachari,* “Electrostatically Embedded Molecules-in-Molecules Approach and its Application to Molecular Clusters” Journal of Computational Chemistry202142, 719.
Arjun SahaGabriel Oanca, Dibyendu Mondal and Arieh Warshel* “Exploring the Proteolysis Mechanism of the Proteasome” Journal of Physical Chemistry B 2020124, 5626.
Gabriel Oanca, Mojgan Asadi, Arjun Saha, Balajee Ramachandran, Arieh Warshel* “Exploring the Catalytic Reaction of Cysteine Protease” Journal of Physical Chemistry B 2020124, 11349.
Arjun Saha, Teena Varghese, Annie Liu, Tara Mirzadegan and Michael Hack* “An Analysis of Different Components of High-Throughput Screening Library” Journal of Chemical Information and Modeling201858, 2057.
Arjun Saha, Amy Shih, Tara Mirzadegan and Mark Seierstad* “Predicting the Binding of Fatty Acid Amide Hydrolase Inhibitors by Free Energy Perturbation” Journal of Chemical Theory and Computation201814, 5815.
Krishnan Raghavachari* and Arjun Saha, “Accurate Composite Quantum Chemical Models for Large Molecules” Chemical Reviews2015115, 5643.

UWM Land Acknowledgement: We acknowledge in Milwaukee that we are on traditional Potawatomi, Ho-Chunk and Menominee homeland along the southwest shores of Michigami, North America’s largest system of freshwater lakes, where the Milwaukee, Menominee and Kinnickinnic rivers meet and the people of Wisconsin’s sovereign Anishinaabe, Ho-Chunk, Menominee, Oneida and Mohican nations remain present.   |   To learn more, visit the Electa Quinney Institute website.