Assistant Professor
Basic Sciences
IIT Hyderabad
4
CpHMD Simulations, PTM of Tau protein, Solute-solvent Interactions at the atomistic level
Computational Biophysics
Ph.D. in Computational Chemistry from IIT Hyderabad, Telangana
M.Sc. in General Chemistry from University of Hyderabad, Telangana
B.Sc. from Osmania University, Hyderabad, Telangana
Post Doctoral Fellow at Department of Chemistry, University of Waterloo, Canada, from 2022-01-02 to 2026-01-31.
Wang, J.; Forrest, S. L.; Dasari, S.; Tanaka, H.; Rogaeva, E.; Tartaglia, M. C.; Fox, S.; Lang, A. E.; Kalyaanamoorthy, S.*; Kovacs, G. G.* Investigation of the HLA Locus in Autopsy-Confirmed Progressive Supranuclear Palsy. Immunobiology 2025, 230, 152892.
Dasari, S.; Kalyaanamoorthy S.* Impact of Phosphorylation and O-GlcNAcylation on the Binding Affinity of R4 Tau Peptide to Microtubule and its Conformational Preference upon Dissociation. J. Chem. Inf. Model., 2025, 65, 1570-1584.
Tran N.; Dasari, S., Barwell S.; Mathew J.M. Kalyaanamoorthy S.; Holyoak T.; Ganesan A. The H163A Mutation Unravels an Oxidized Conformation of the SARS-Cov-2 Main Protease. Nature Comm. 2023, 14, 5626.
Dasari, S.; Mallik, B. S.* Conformational Dynamics of Polymers in Ethyl Ammonium Nitrate from Advanced Sampling Methods. Comp. Mat. Sc. 2022, 203, 111072.
Priyadarsini, A.; Dasari, S.; Mallik, B. S.*; Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study. J. Phys. Chem. A 2020, 124, 6039-6049.
Biswas, A.; Dasari, S.; Mallik, B. S.*; Cohesiveness and Non-Diffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion Corrected FPMD Simulations. J. Phys. Chem. B 2020, 124, 10752–10765.
Dasari, S.; Mallik, B. S.* Conformational Dynamics of Amyloid-? (16–22) Peptide in Aqueous Ionic Liquids. RSC Adv. 2020, 10, 33248–33260.
Dasari, S.; Mallik, B. S.* Ion-Induced Free Energy Landscapes of A?33–42 Peptide Dimer in Wet Ionic Liquids. J. Mol. Liq. 2020, 114026.
Dasari, S.; Mallik, B. S.* Conformational Free-Energy Landscapes of Alanine Dipeptide in Hydrated Ionic Liquids from Enhanced Sampling Methods. J. Phys. Chem. B 2020, 124, 6728-6737.
Dasari, S.; Mallik, B. S.* Solubility and Solvation Free Energy of a Cardiovascular Drug, LASSBio-294, in Ionic Liquids: A Computational Study. J. Mol. Liq. 2020, 301, 112449.
Dasari, S.; Mallik, B. S.* Non-Diffusive Rotational Jump Dynamics in Ethyl Ammonium Nitrate. J. Phys. Chem. B 2018, 122, 9738–9746.
Dasari, S.; Mallik, B. S.* Association of Nucleobases in Hydrated Ionic Liquids from Biased Molecular Dynamics Simulations. J. Phys. Chem. B 2018, 122, 9635–9645.
Dasari, S.; Mallik, B. S.* Biosolvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3-Methylimidazolium Acetate. ACS Omega 2018, 3, 8344–8354.
Saha, T.; Dasari, S.; Tewari, D.; Prathap, A.; Sureshan, K. M.; Bera, A. K.; Mukherjee, A.; Talukdar, P. Hopping-Mediated Anion Transport through a Mannitol-Based Rosette Ion Channel. J. Am. Chem. Soc. 2014, 136, 14128–14135.
Compute Ontario Summer School Certificate
ACS Reviewer Lab Certified
Teaching Assistant for Winter School Certificate
Teaching Assistant for Summer School Certificate
Research Excellence Award
CSIR-JRF
