(* = Corresponding author)
After joining UWM
23) Jingjing Qian, Fengjie Yu, Leggy A. Arnold, Arjun Saha, Lin Zheng*, Mouming Zhao* “Exploring structural features of sleep-enhancing peptides derived from casein hydrolysates by chemometrics and random forest methodology” (Accepted in Food Chemistry).
22) Stefan McCarver*, Luke Hanna‡, Andrew Samant‡ , Aaron A. Thompson, Mark Seierstad, Arjun Saha, Dongpei Wu, Brian Lord, Steven Sutton, Vishal Shah, Cindy Milligan, Michelle Wennerholm, Jonathan Shelton, Terry P. Lebold, Brock T. Shireman “Structure-Based Optimization of Kinome Selective and Brain Penetrant CK1δ Inhibitors for the Treatment of Circadian Disruptions” ACS Med. Chem. Lett. 2024, 15, 486–492).
21) Manisha Ray*, Aryana Sayeed, Madeline Ganshert, and Arjun Saha “Direct Binding Methods to Measure Receptor–Ligand Interactions” J. Phys. Chem. B 2024, 128, 3-19.
20) Deepa Jonnalagadda,Yasuyuki Kihara,* Aran Groves, Manisha Ray, Arjun Saha, Clayton Ellington, Hyeon-Cheol Lee-Okada, Tomomi Furihata, Takehiko Yokomizo, Edward V. Quadros, Richard Rivera, and Jerold Chun “FTY720 requires vitamin B12-TCN2-CD320 signaling in astrocytes to reduce disease in an animal model of multiple sclerosis” Cell Reports 2023 42, 113545.
19) Md Nazmul Hasan, Manisha Ray and Arjun Saha* “Landscape of In Silico Tools for Modeling Covalent Modification of Proteins: A Review on Computational Covalent Drug Discovery” J. Phys. Chem. B 2023, 127, 45, 9663–9684.
18) Jiao Zhou, Xiaohong Sang, Juan Wang, Yan Xu, Jing An, Zhen Tao Chu, Arjun Saha*, Arieh Warshel*, and Ziwei Huang* “Elucidation of the α-Ketoamide Inhibition Mechanism: Revealing the Critical Role of the Electrostatic Reorganization Effect of Asp17 in the Active Site of the 20S Proteasome” ACS Catal. 2023, 13, 21, 14368–14376.
Prior to joining UWM
17) 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. (*Co-corresponding author).
16) Chen Bai*, Junlin Wang, Geng Chen, Honghui Zhang, Ke An, Peiyi Xu, Yang Du, Richard D Ye, Arjun Saha, Aoxuan Zhang, Arieh Warshel* “Predicting Mutational Effects on Receptor Binding of the SARS-CoV-2 Variants” Journal of the American Chemical Society, 2021, 143, 17646.
15) 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 America, 2021, 118, e2104245118.
14) Vikrant Tripathy, Arjun Saha,* Krishnan Raghavachari,* “Electrostatically Embedded Molecules-in-Molecules Approach and its Application to Molecular Clusters” Journal of Computational Chemistry, 2021, 42, 719. (*Co-corresponding author).
13) Gabriel Oanca, Mojgan Asadi, Arjun Saha, Balajee Ramachandran, Arieh Warshel* “Exploring the Catalytic Reaction of Cysteine Protease” Journal of Physical Chemistry B 2020, 124, 11349.
12) Arjun Saha, Gabriel Oanca, Dibyendu Mondal and Arieh Warshel* “Exploring the Proteolysis Mechanism of the Proteasome” Journal of Physical Chemistry B 2020, 124, 5626.
11) 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 Modeling, 2018, 58, 2057.
10) 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 Computation, 2018, 14, 5815.
9) Corrine Kumar, Arjun Saha and Krishnan Raghavachari* “Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M= Mo, W) and W3S3 Anionic Clusters” Journal of Physical Chemistry A, 2017, 121, 1760.
8) Manisha Ray, Arjun Saha, Krishnan Raghavachari*, “Hydrogen Evolution from Water using Mo-Oxide Clusters in the Gas Phase: DFT Modeling of a Complete Catalytic Cycle using a Mo2O4‾/Mo2O5‾ Cluster Couple” Phys. Chem. Chem. Phys., 2016, 18, 25687.
7) Arjun Saha and Krishnan Raghavachari*, “Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-based Methods can be a Crucial Factor” Journal of Chemical Theory and Computation, 2015, 11, 2012.
6) Krishnan Raghavachari* and Arjun Saha, “Accurate Composite Quantum Chemical Models for Large Molecules” Chemical Reviews, 2015, 115, 5643.
5) Manisha Ray, Sarah Waller, Arjun Saha, Krishnan Raghavachari and Caroline Jarrold*, “Comparative Study of Water Reactivity of Mo2Oy‾ and W2Oy‾ Clusters: A Combined Experimental and Theoretical Investigation” Journal of Chemical Physics, 2014, 141, 104310.
4) Arjun Saha and Krishnan Raghavachari*, “Electronic Structures and Water Reactivity of Mixed Metal Sulfide Cluster Anions” Journal of Chemical Physics, 2014, 141, 074035.
3) Arjun Saha and Krishnan Raghavachari*, “Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters” Journal of Chemical Theory and Computation, 2013, 10, 58.
2) Arjun Saha and Krishnan Raghavachari*, “Hydrogen Evolution from Water through Metal Sulfide Reactions” Journal of Chemical Physics, 2013, 139, 204301.
1) Arjun Saha, Iqbal A. Latif and Sambhu N. Datta*, “Photoswitching Magnetic Crossover in Organic Molecular Systems” Journal of Physical Chemistry A, 2011, 115, 1371.