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Mallikarjunachari V.N. Uppuladinne

Centre for Development of Advanced Computing

13

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Structural Insight into Locked Nucleic Acid based Novel Antisense Modifications: A DFT calculations at monomer and MD simulations at oligomer level

2021 Journal of Molecular Graphics & Modelling
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Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLpro).

2020 Journal of Biomolecular Structure & Dynamics
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Drug Repurposing Studies Targeting SARS-nCoV2: An Ensemble Docking Approach on Drug Target 3C-like Protease (3CLpro)

2020 ChemRxiv
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Remdesivir-bound and ligand-free simulations reveal the probable mechanism of inhibiting the RNA dependent RNA polymerase of severe acute respiratory syndrome coronavirus 2

2020 RSC Advances
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Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020
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Potential of isoquercitrin as antisickling agent: a multi-spectroscopic, thermophoresis and molecular modeling approach

2019 Journal of Biomolecular Structure & Dynamics
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TANGO: A high through‐put conformation generation and semiempirical method‐based optimization tool for ligand molecules

2019 Journal of Computational Chemistry
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Structural insight into antisense gapmer-RNA oligomer duplexes through molecular dynamics simulations

2018 Journal of Biomolecular Structure & Dynamics
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Alizarin interaction with sickle hemoglobin: elucidation of their anti-sickling properties by multi-spectroscopic and molecular modeling techniques

2018 Journal of Biomolecular Structure & Dynamics
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Auto-regulation of Slug mediates its activity during epithelial to mesenchymal transition.

2015 Biochimica et Biophysica Acta
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