Acharya’s research is focused on multiscale computational modeling to investigate complex biological systems spanning bacteria, viruses, and light-sensitive proteins, particularly in their native biochemical environments.

Multiscale computational modeling, charge transport, flavoproteins, fluorescent proteins, and glycoproteins

Computational Chemistry, Biophysics

• S. Maity and A. Acharya“Many roles of carbohydrates: A computational spotlight on the coronavirus S protein binding” ACS Applied Bio Materials, DOI:10.1021/acsabm.2c01064
• P. J. Dahl, S. M. Yi, Y. Gu, A. Acharya, C. Shipps, J. Neu, J. P. O’Brien, U. N. Morzan, S. Chaudhuri, M. J. Guberman-Pfeffer, D. Vu, S. E. Yalcin, V. S. Batista, and N. S. Malvankar; “A 300-fold conductivity increase in microbial cytochrome nanowires due to temperature-induced restructuring of hydrogen bonding networks.” Sci. Adv. 2022, 8, eabm7193. DOI: 10.1126/sciadv.abm7193
• A. Acharya, D. Yi, A. Pavlova, V.A. Agarwal, and J. C. Gumbart; “Resolving the hydride transfer pathway in oxidative conversion of proline to pyrrole.” Biochemistry 2021, 61, 206-215. DOI: 10.1021/acs.biochem.1c00741
• A. Acharya, D. L. Lynch, A. Pavlova, Y. T. Pang, and J. C. Gumbart; “ACE2 glycans preferentially interact with SARS-CoV-2 over SARS-CoV.” Chem. Commun. 2021, 57, 5949-5952. DOI: 10.1039/D1CC02305E
• A. Acharya, A. M. Bogdanov, B. L. Grigorenko, K. B. Bravaya, A. V. Nemukhin, K. A. Lukyanov, and A. I. Krylov; “Photoinduced chemistry in fluorescent proteins: Curse or blessing?” Chem. Rev., 2017, 117, 758-795. DOI:10.1021/acs.chemrev.6b00238
• A. M. Bogdanov, A. Acharya, A. Titelmayer, A. V. Mamontova, K. B. Bravaya, A. B. Kolomeisky, K. A. Lukyanov, and A. I. Krylov; “Turning on and off photoinduced electron transfer in fluorescent proteins by pi-stacking, halide binding, and Tyr145 mutations.” J. Am. Chem. Soc., 2016, 138, 4807-4817. DOI: 10.1021/jacs.6b00092
• S. Chaudhuri, A. Acharya, E. T. J. Nibbering, and V. S. Batista; “Regioselective ultrafast photoinduced electron transfer from naphthols to halocarbon solvents.” J. Phys. Chem. Lett., 2019, 10, 2657-2662. DOI: 10.1021/acs.jpclett.9b00410

• NIH NIGMS R35 MIRA award 2023
• Best presentation award from the Molecular BioMedical (MBM) research group seminar series (2021)
• Dissertation completion fellowship (2016)
• Predoctoral scholarship (2016)
• Dulligan memorial award for research in physical chemistry (2015)
• Travel award from Inter-American Photochemical Society (2014)