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An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures
An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures
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An investigation on spectroscopic, wavefunction dependent reactivity, docking and anti-Covid-19 ability of Flupentixol dihydrochloride: DFT and MD simulations at different temperatures

S.Al-Otaibi, Jamelah ; Mary, Y.Sheena ; Mary, Y.Shyma ; Acharjee, Nivedita ; Rajendran Nair, Deepthi S. ; H.S.Yathirajan

Journal of molecular liquids, 2023-12, Vol.392, p.123177, Article 123177 [Periódico revisado por pares]

Elsevier B.V

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Structural and energetic insight into the isoform-selective inhibitors of tumour marker Hsp90 against Grp94
Structural and energetic insight into the isoform-selective inhibitors of tumour marker Hsp90 against Grp94
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Structural and energetic insight into the isoform-selective inhibitors of tumour marker Hsp90 against Grp94

Sha, Kun ; Cao, Wei

Molecular simulation, 2015-12, Vol.41 (18), p.1553-1561 [Periódico revisado por pares]

Taylor & Francis

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Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation
Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation
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Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

Mary, Y. Sheena ; Mary, Y. Shyma ; Rad, Ali Shokuhi ; Yadav, Rohitash ; Celik, Ismail ; Sarala, S.

Journal of molecular liquids, 2021-05, Vol.330, p.115652, Article 115652 [Periódico revisado por pares]

Elsevier B.V

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