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Although computational tools have been used to predict toxic responses resulting from molecules binding either as substrates or inhibitors to proteins, there are complications to be resolved. Some proteins appear promiscuous in their ability to bind a diverse array of hydrophobic molecules. This promiscuity arises from the binding site simultaneously accommodating more than one molecule, multiple...
Transport proteins have critical physiological roles in nutrient transport and may be utilized as a mechanism to increase drug absorption. However, we have little understanding of these proteins at the molecular level due to the absence of high-resolution crystal structures. Numerous efforts have been made to characterize the P-glycoprotein efflux pump, the peptide transporter (PepT1) and the apical...
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