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Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation.
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Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysis.
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Vol. 93 pp. 107437
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Binding recognition of substrates in NS2B/NS3 serine protease of Zika virus revealed by molecular dynamics simulations.
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Vol. 92 pp. 227-235
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Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculations.
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Concentration dependent adsorption of aromatic organic compounds by SWCNTs: Quantum-mechanical descriptors for nano-toxicological studies of biomolecules and agrochemicals.
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Glucose derivatives substitution and cyclic peptide diameter effects on the stability of the self-assembled cyclic peptide nanotubes; a joint QM/MD study.
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Vol. 71 pp. 28-39
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A novel prediction approach for antimalarial activities of Trimethoprim, Pyrimethamine, and Cycloguanil analogues using extremely randomized trees.
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Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P receptor agonists.
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Docking structurally similar analogues: Dealing with the false-positive.
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Vol. 93 pp. 107451
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Theoretical investigation of nitric oxide interaction with aluminum phthalocyanine.
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Vol. 29 pp. 777-83
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Characterisation of a catalytic triad and reaction selectivity in the dual mechanism of the catalyse hydride transfer in xylitol phosphate dehydrogenase.
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Vol. 97 pp. 107548
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A molecular electron density theory study on the [3+2] cycloaddition reaction of 5,5-dimethyl-1-pyrroline N-oxide with 2-cyclopentenone.
Soleymani, Mousa, Kazemi Chegeni, Zeinab,
Vol. 92 pp. 256-266
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Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B: structural and reaction pathway analysis.
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Vol. 57 pp. 9-19
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4D-QSAR and MIA-QSAR study on the Bruton's tyrosine kinase (Btk) inhibitors.
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Vol. 92 pp. 357-362
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