Harnessing thiazole chemistry for antifungal strategies through an experimental and computational chemistry approach: anti-biofilm, molecular docking, dynamics, and DFT analysis. [PDF]
Shinde RA+12 more
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Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies. [PDF]
Nogara PA+5 more
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CO<sub>2</sub> and SO<sub>2</sub> Capture by Cryptophane-111 Porous Liquid: Insights from Molecular Dynamics Simulations and Computational Chemistry. [PDF]
Collado P+2 more
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Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. [PDF]
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Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research [PDF]
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Verification of the interaction between human bitter taste receptor T2R46 and polyphenols; Computational chemistry approach. [PDF]
Shimizu T+9 more
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Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation. [PDF]
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