Cysteinyl leukotrienes (CysLTs) are potent bronchoconstrictors, playing pivotal roles in inflammatory diseases. These lipid mediators exert their effects by activating two G protein-coupled receptors, ...

Abstract: Accurate prediction of the drug binding between proteins and ligands can ... of 3.95% in AUROC and AUPRC for the ligand efficacy problem, demonstrating the superiority of Dynamics-PLI for PL ...

Non-Commercial (NC): Only non-commercial uses of the work are permitted. A new method, protein–ligand QM-VM2 (PLQM-VM2), to calculate protein–ligand binding free energies by combining mining minima, a ...

Messenger RNA, or mRNA, is a molecule containing instructions or recipes that direct cells to make a protein using natural machinery ... (reversed phase-ion pairing chromatography, hydrophobic ...

In the current study, we interfaced computational biology and materials science to investigate the interactions between in-house synthesized metal–organic frameworks (MOFs) and the penicillin-binding ...

Understanding these interactions at a molecular level is crucial for advancing medicine, especially in designing drugs that target these proteins. A recent study, led by Lawrence Livermore ...

Proteins change their conformations as part of their biological functions, for example, when binding another molecule (ligand). Two pathways are conceivable: Either the ligand binds preferentially to ...

Neuropeptide FF Receptor 2 (NPFFR2), a G-protein ... interactions with their RF-amide peptides remains unclear. Here, we present cryo-electron microscopy structures of NPFFR2 in its active state bound ...