Connecting Science and Technology for a brighter tomorrow

Acheivements

  • Establishment of Center of excellence in Advanced Computation and Data Sciences, BIC at CSIR-NEIST

Events organized

Publications

2022

  • A machine learning-based approach to determine infection status in recipients of BBV152 whole virion inactivated SARS-CoV-2 vaccine for serological surveys, P. Singh, R. Ujjainiya, S. Prakash, S. Naushin, V. Sardana, N.Bhatheja, A.P. Singh, J. Barman,…. G. N. Sastry, medRxiv. 2022 Jan 1
  • Bandgap Engineering of ZnX (X = O, S, Se, Te) QDs/Graphene Nanocomposites: Towards the Designing of a Highly Efficient Light-Harvesting Device, K. D. Dihingia, S. Saha, and G. N. Sastry, J. Phys. Chem. Solids, 2022 Apr 13:110717
  • Seroepidemiological and genomic investigation of COVID-19 spread in North East region of India, R. Wahengbam, P. Bharali, P. Manna, T. Phukan, M. G. Singh, G. Gogoi, Y. B. Tapadar, A. K. Singh, R. Konwar, C. Chikkaputtaiah, N. Velmurugan, S. Nagamani, H. J. Mahanta, H. Sarma, R. K. Sahu, P. Dutta, S. B. Wann, J. Kalita, G. N. Sastry, medRxiv 2022.01.25.22269702.
  • COVID-19 impact on Socio-economic and Health Interventions: A Gaps and Peaks analysis using Clustering Approach, H. J. Mahanta, G. N. Sastry, medRxiv 2022.01.09.2226899.
  • Protein-protein interaction of RdRp with its co-factor NSP8 and NSP7 to decipher the interface hotspot residues for drug targeting: A comparison between SARS-CoV-2 and SARS-CoV, H. Sarma, E. Jamir, G.N. Sastry, J Mol Struct. 2022 Jun 5; 1257:132602.

2021

  • Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds, L. John, Y. Soujanya, H.J. Mahanta, G. N. Sastry, Mol Inform. 2021 Nov 23: e2100190
  • Fate of Sc Ion Interaction with Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion, N. Kumar, Y. B. Kumar, H.Sarma, G. N. Sastry, Front. Chem., 2021, 807
  • Drug Repositioning for Anti-tuberculosis drugs: An in silico polypharmacology approach, S.S. Madugula, S. Nagamani, E Jamir, L. Priyadarsinee and G. N. Sastry, Mol. Divers., 2021, 1-21
  • Molecular Descriptor Analysis of Approved Drugs Using Unsupervised Learning for Drug Repurposing, S. S. Madugula, L. John, S. Nagamani, A. S. Gaur, V. V. Poroikov, G. N. Sastry Comput. Biol. Med. 2021, 104856
  • Applying Polypharmacology Approach for Drug Repurposing for SARS-CoV2, E. Jamir, H. Sarma, L. Priyadarsinee, S. Nagamani, K. Kiewhuo, A. S. Gaur, R. K. Rawal, N. A. Murugan, V. Subramanian, G. N. Sastry, J. Chem. Sci., 2021(Accepted)
  • Study of Lipid Heterogeneity on Bilayer Membranes using Molecular Dynamics Simulations, N. Kumar, G.N. Sastry, J. Mol. Graph. Model.,2021, 108:108000
  • A perspective on the nature of cation-π interactions, N. Kumar, G.N. Sastry, J. Chem. Sci., 2021, 133, 1-13.
  • Reversible and irreversible functionalization of graphene, Y. B. Kumar, R. K. Rawal, A. Thakur, G.N. Sastry, Elsevier, 2021
  • An International Virtual Workshop on Global Seismology and Tectonics (IVWGST‐2020), B. Santanu, D. Chandan, B. Pravhurjya, G.N. Sastry, Seismol, 2021, 92, 3231–3237
  • Insights from a Pan India Sero-Epidemiological survey (Phenome-India Cohort) for SARS-CoV2, N. Salwa, V. Sardana, R. Ujjainiya et al., e-life, 2021
  • Mycobacterium tuberculosis Cell Wall Permeability Model Generation Using Chemoinformatics and Machine Learning Approaches, S. Nagamani, G. N. Sastry, ACS Omega. 2021, 6, 27, 17472–17482
  • Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach, N. Kumar, H. Sarma and G.N. Sastry, J. Biomol. Struct. Dyn., 2021, 1-17
  • Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study, N. Kumar; S. Saha; G. N. Sastry, Phys. Chem. Chm. Phys, 2021, 23, 8748-8488

2020

  • Global seismology and tectonics, G. Rathore, K. K. Lal, Curr. Sci. 2020,119,1885
  • Elucidating the preference of dimeric over monomeric form for thermal stability of Thermus thermophilus isopropyl malate dehydrogenase: A molecular dynamics perspective, R. Sharman, S.R. Sagurthi, G.N. Sastry, J Mol Graph Mod, 2020, 107530

2019

  • Uncovering Structural and Molecular Dynamics of ESAT-6: β2M Interaction: Asp53 of Human β2-Microglobulin Is Critical for the ESAT-6: β2M Complexation, V. Jha, N.R. Rameswaram, S. Jhanardhan, R. Raman, G.N.Sastry, V. Sharma, J.S. Rao, D. Kumar, S. Mukhopadhyay, Immunol, 2019, ji1700525.
  • Functionalized Rutile TiO2 (110) as a Sorbent to Capture CO2 through Noncovalent Interactions: A Computational Investigation, A. Parameswari, S. Yarasi, G. N. Sastry, J. Phys. Chem. C, 2019,3491-3504
  • Data Science Driven Drug Repurposing for Metabolic Disorders (Chapter 7) In Silico Drug Design: Repurposing Techniques and Methodologies, S. Nagamani, R. Sahoo, G. Muneeswaran, G. N.Sastry, Elsevier Publication, 2019, 191-227, ISBN: 978-0-12-816125-8
  • Pharmacophore Modelling and Screening: Concept, Recent Development and Application in Rational Drug Design, C. Chaudhary; G. N. Sastry, Springer, Cham, 2019, 25-53
  • Uncovering Structural and Molecular Dynamics of ESAT-6: β2M Interaction: Asp53 of Human β2-Microglobulin Is Critical for the ESAT-6: β2M Complexation, V. Jha, N.R. Rameswaram, S. Jhanardhan, R. Raman, G.N.Sastry, V. Sharma, J.S. Rao, D. Kumar, S. Mukhopadhyay, Immunol, 2019, ji1700525.