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Rational Design of 4-Aryl-1,2,3-Triazoles for Indoleamine 2,3-Dioxygenase 1 Inhibition

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Rational Design of 4-Aryl-1,2,3-Triazoles for Indoleamine 2,3-Dioxygenase 1 Inhibition

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Computational methods and modeling of cellular function for the optimization of protein production and the study of cellular disease states

A virtual screening approach to identifying the greenest compound for a task: application to switchable-hydrophilicity solvents

Antihypertensive drugs metabolism: an update to pharmacokinetic profiles and computational approaches

Computational design of ligand-binding proteins with high affinity and selectivity

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

Probing Odorant-Mediated Receptor Activation

Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning

Rational Design of Indoleamine 2,3-Dioxygenase Inhibitors

Small Molecule Based Approaches to Inhibit Macrophage Migration Inhibitory Factor (MIF) Activities and Elucidate its Role in Health and Disease

Enantioselective hydrosilylation by chiral Pd based homogeneous catalysts with first-principles and combined QM/MM molecular dynamics simulations