Assistant Professor

Dr V S Baswanth Oruganti

Department of Chemistry

Interests

  1. Computational Quantum Chemistry
  2. Quantum Chemistry on Quantum Computers
  3. Computational Biochemistry

Faculty Details

Education

2007

Acharya Nagarjuna University,
Andhra Pradesh,
India
BSc

2010

IIT Guwahati
India
MSc

2016

Linköping University
Sweden
PhD

Experience

  • 2019-2021 – Post-Doctoral Researcher – Linnaeus University
  • 2017-2019 – Assistant Professor – GITAM University
  • 2011-2012 – SCIENTIST C – ISRO Satellite Centre

Research Interest

  • Tuning photochemical reactivity of diarylethenes by modulating excited-state aromaticity of the ethene bridge
  • Computational Studies on Molecular Mechanisms for Drug Resistance in Cancer
  • Computational design of donor-pi-acceptor type organic solar cells

Awards & Fellowships

  • 2010 – Junior Research Fellowship(JRF) – CSIR

Publications

JOURNALS
  • B. Oruganti,* E. Lindahl, W. Amiri, R. Rahimullah, J. Yang, R. Friedman*, Allosteric Enhancement of the BCR-Abl1 Kinase Inhibition Activity of Nilotinib by Co-Binding of Asciminib, J. Biol. Chem. 2022, in press.
  • P. P. Kalapos, P. J. Mayer, T. Gazdag, A. Demeter, B. Oruganti,* B. Durbeej,* and G. London*; Photoswitching of Local (Anti)Aromaticity in Biphenylene-Based Diarylethene Molecular Switches, J. Org. Chem. 2022, in press.
  • B. Oruganti and R. Friedman; Activation of Abl1 Kinase Explored using Well-Tempered Metadynamics Simulations on an Essential Dynamics Sampled Path. J. Chem. Theory Comput. 2021, 17, 7260-7270, DOI: 10.1021/acs.jctc.1c00505 (Impact Factor: 6.006).
  • J. Wang, B. Oruganti, and B. Durbeej; Computational Comparison of Chemical and Isotopic Approaches to Control the Photoisomerization Dynamics of Light-Driven Molecular Motors. J. Org. Chem. 2021, 86, 5552–5559, DOI: 10.1021/acs.joc.1c00063 (Impact factor: 4.354).
  • D B. K. Kumar, T . S. Krishna, B. Oruganti, CV Pramod, G. S. Rao; Investigation of molecular interactions by volumetric, transport, spectral and DFT studies in some liquid binaries of N-methyl-2-pyrrolidone with N-alkyl anilines in the temperature range 303.15–318.15 K. J. Mol. Liq. 2021, 337, 116449, DOI: 10.1016/j.molliq.2021.116449 (Impact factor: 6.165).
  • S. Karlapudi, Z. Liu, Q. Bi, V. Govind, I. Bahadur, O. Baswanth, Ch. Prasad; Molecular interactions in liquid mixtures containing o-cresol and 1-alkanols: Thermodynamics, FT-IR and computational studies. J. Mol. Liq. 2020, 305, 112798, DOI: 10.1016/j.molliq.2020(Impact factor: 6.165).
  • J. Wang, B. Oruganti, and B. Durbeej; Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis. Org. Lett. 2020, 22, 7113–7117, DOI: 10.1021/acs.orglett.0c02436 (Impact factor: 6.091).
  • B. Oruganti,* P. P. Kalapos, V. Bhargav, G. London,* and B. Durbeej;* Photoinduced Changes in Aromaticity Facilitate Electrocyclization of Dithienylbenzene Switches. J. Am. Chem. Soc. 2020, 142, 13941–13953, DOI: 10.1021/jacs.0c06327 (Impact factor: 14.500). *Corresponding Author
  • J. Wang, B. Oruganti; and B. Durbeej; A Straightforward Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency. ChemPhotoChem 2019, 6, 450–460, DOI: 10.1002/cptc.201800268 (Impact factor: 2.838).
  • B. Durbeej, J. Wang and B. Oruganti; Molecular Photoswitching Aided by Excited-State Aromaticity. ChemPlusChem. 2018, 83, 958-967, DOI: 10.1002/cplu.201800307 (Impact factor: 2.753).
  • B. Oruganti, J. Wang and B. Durbeej; Quantum Chemical Design of Rotary Molecular
    Motors. Int. J. Quantum Chem. 2018, 118, e25405, DOI: 10.1002/qua.25405 (Impact factor: 1.747).
  • B. Oruganti, J. Wang and B. Durbeej; Excited-state Aromaticity Improves Molecular Motors: A Computational Analysis. Org. Lett. 2017, 19, 4818-4821, DOI: 10.1021/acs.orglett.7b02257 (Impact factor: 6.091).
  • J. Wang,* B. Oruganti* and B. Durbeej; Light-driven Unidirectional Rotary Molecular Motors Without Point Chirality: A Minimal Design. Phys.Chem.Chem.Phys. 2017, 19, 6952-6956, DOI: 10.1039/C6CP08484B (Impact factor: 3.430). *Co-first authorship
  • B. Oruganti, C. Fang and B. Durbeej; Assessment of a Composite CC2/DFT Procedure for Calculating 0–0 Excitation Energies of Organic Molecules. Mol. Phys. 2016, 114, 3448–3463, DOI: 10.1080/00268976.2016.1235736 (Impact factor: 1.767).
  • B. Oruganti, J. Wang and B. Durbeej; Computational Insight to Improve the Thermal Isomerization Performance of Overcrowded Alkene-Based Molecular Motors Through Structural Redesign. ChemPhysChem 2016, 17, 3399–3408, DOI: 10.1002/cphc.201600766 (Impact factor: 3.144).
  • B. Oruganti and B. Durbeej; On the Possibility to Accelerate the Thermal Isomerizations of Overcrowded Alkene-Based Rotary Molecular Motors with Electron-Donating or Electron-Withdrawing Substituents. J. Mol. Model. 2016, 22, 219, DOI: 10.1007/s00894-016-3085-y (Impact factor: 1.346).
  • B. Oruganti, C. Fang and B. Durbeej; Computational Design of Faster Rotating Second-Generation Light-Driven Molecular Motors by Control of Steric Effects. Phys. Chem. Chem. Phys. 2015, 17, 21740–21751, DOI: 10.1039/C5CP02303C (Impact factor: 3.430).
  • C. Fang, B. Oruganti and B. Durbeej; How Method-Dependent are Calculated Differences Between Vertical, Adiabatic, and 0−0 Excitation Energies? J. Phys. Chem. A 2014, 118, 4157–4171, DOI: 10.1021/jp501974p (Impact factor: 2.600).
  • C. Fang, B. Oruganti and B. Durbeej; Computational Study of the Working Mechanism and Rate Acceleration of Overcrowded Alkene-Based Light-Driven Rotary Molecular Motors. RSC Adv. 2014, 4, 10240–10251, DOI: 10.1039/C3RA46880A (Impact factor: 3.070).
  • Z. Khan, D. Barpuzary, O. Baswanth, S. Sutradhar and M. Qureshi; Directed Growth of 1D Cadmium Sulfide by Chemically Anchored Al2O3 and ZnO Nanoparticles. Mat. Lett. 2011, 65, 1168–1171, DOI: 10.1016/j.matlet.2011.01.029 (Impact factor: 3.204).

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