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  1. 1
    The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide

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  2. 2
    Cu2+ in liquid ammonia-The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics

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  3. 3
    Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins

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  4. 4
    Remarkable shifts of Csp2 -H and O-H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes

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    DFT analysis of the linkage isomerism in penta(ammine)ruthenium(II/III) complexes of benzotriazole Natural bond orbital method approach and a comprehensive energy decomposition analysis

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    Toward the comprehensive calculations on the relationship between 1 H, 13 C, 31 P chemical shifts, 2 JPH , and the bonding structure of different phosphoryl benzamides

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    Modulating stability of functionalized fullerene cations [R-C60 ]+ with the nature of R-group

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  8. 8
    A mixed DFT-MD methodology for the in silico development of drug releasing macrocycles. Calix and thia-calix[N]arenes as carriers for Bosutinib and Sorafenib

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  9. 9
    Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax ···Yax contacts A combined computational analysis in monosubstituted cyclohexanes

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