An insight into the binding mechanism of Viprinin and its morpholine and piperidine derivatives with HIV-1 Vpr: molecular dynamics simulation, principal component analysis and binding free energy calculation study

Satyabrata MajumderDepartment of Life Sciences, Presidency University, KolkataView further author information

Kalyan GiriDepartment of Life Sciences, Presidency University, KolkataCorrespondence[email protected]

https://orcid.org/0000-0001-5681-2612 View further author information

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Joyeeta Datta, Satyabrata Majumder, Dwaipayan Chaudhuri & Kalyan Giri. (2023) In silico investigation of binding propensity of hematoxylin derivative and damnacanthal for their potential inhibitory effect on HIV-1 Vpr from different subtypes. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Y.X. Yu, W. Wang, H.B. Sun, L.L. Zhang, L.F. Wang & Y.Y. Yin. (2022) Decoding drug resistant mechanism of V32I, I50V and I84V mutations of HIV-1 protease on amprenavir binding by using molecular dynamics simulations and MM-GBSA calculations. SAR and QSAR in Environmental Research 33:10, pages 805-831.
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Hanna Baltrukevich & Sabina Podlewska. (2022) From Data to Knowledge: Systematic Review of Tools for Automatic Analysis of Molecular Dynamics Output. Frontiers in Pharmacology 13.
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An insight into the binding mechanism of Viprinin and its morpholine and piperidine derivatives with HIV-1 Vpr: molecular dynamics simulation, principal component analysis and binding free energy calculation study

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An insight into the binding mechanism of Viprinin and its morpholine and piperidine derivatives with HIV-1 Vpr: molecular dynamics simulation, principal component analysis and binding free energy calculation study

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