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Theoretical and Computational Chemistry

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Shruti Koulgi

5 results in Authors: Shruti Koulgi

Theoretical and Computational Chemistry

Hadoop Spark Based Hydrogen Bond Analysis Tool (H-BAT) for Molecular Dynamics Simulation Trajectory Data

Sandeep Surendra Malviya, Ramakrishnan Edyapatti Periyasamy, Vinod Jani, Mallikarjunachari Uppuladinne V N, Ankita Sonawane, Shruti Koulgi, Uddhavesh Sonavane, Rajendra Joshi

Version 1 posted 11 September 2020

1,028

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Theoretical and Computational Chemistry

Drug Repurposing Studies Targeting SARS-nCoV2: An Ensemble Docking Approach on Drug Target 3C-like Protease (3CLpro)

Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Asheet Kumar Nath, Hemant Darbari, Rajendra Joshi

Version 1 posted 04 May 2020

664

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3

Citations

Theoretical and Computational Chemistry

Computational Drug Repurposing Studies on the ACE2-Spike (RBD) Interface of SARS-CoV-2

Vinod Jani, Shruti Koulgi, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi

Version 2 posted 16 July 2020

937

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1

Citations

Theoretical and Computational Chemistry

Exploring the Conformational Dynamics of RNA Dependent RNA Polymerase of SARS-CoV-2 in the Presence of Various Nucleotide Analogues

Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi

Version 1 posted 28 August 2020

494

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Theoretical and Computational Chemistry

Remdesivir-Bound and Ligand-Free Simulations Reveal the Probable Mechanism of Inhibiting the RNA Dependent RNA Polymerase of SARS-CoV-2

Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi

Version 1 posted 27 May 2020

688

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1

Citations