Understanding stabilizing and destabilizing interactions between protein drugs and formulation excipients provide fundamental mechanisms for ensuring the stability and quality of biological products. This article reviews the molecular studies of biologics using solution and solid-state NMR spectroscopy on ...
An increasing number of GPCRs have been reported to exhibit high basal or constitutive activity in the absence of extracellular stimuli1,2,3,4. The spontaneous manner of GPCRs is implicated in human physiological functions and various disorders5. As a result, inverse agonists have been discovered...
Geometry optimizationSome important vanadium(V), vanadium(III) and vanadyl complexes with bidentate, tridentate and four-dentate ligands in different coordination modes which are effective in several biological systems, especially as insulin mimetic agents are investigated. Due to importance of adequate ...
An increasing number of GPCRs have been reported to exhibit high basal or constitutive activity in the absence of extracellular stimuli1,2,3,4. The spontaneous manner of GPCRs is implicated in human physiological functions and various disorders5. As a result, inverse agonists have been discovered...
The residues added to the complex were populated in a standard starting covalent geometry with free torsion angles, and their Gαi3-engaging conformation was simulated ab initio with ICM using the biased probability Monte Carlo-based approach. Simulations were conducted within a rigid-receptor context...
The ligands are then prepared for docking by assigning charges, generating conformers, and optimizing their geometry40,42. Active site prediction During molecular docking, the binding pockets can be initially specified or identified after docking. Consequently, to validate the binding pocket of ...
The near-icosahedral geometry of the B10C2 unit exists in B10Cl8H2C2H2. The C-C bond distance of 1.67 ± 0.02 Å. can be predicted from proportional distribution of the thirteen electron pairs among the thirty icosahedral edges. Chlori... D Voet,WN Lipscomb - 《Journal of the American ...
Two structural elements, an α-helical pair and a rare, two-turn 310 helix, together forge a substrate-binding pocket with an open clamshell geometry. InsP6 forms substantial contacts with both structural elements. Relative to InsP6, enzyme-bound InsP3 rotates 55° closer to the α-helices, ...
The three-dimensional (3D) structures of proteins are fundamental to their biological functions14,15,16. To gain a nuanced understanding of the biological significance and detailed mechanisms underlying PPIs, decoding the geometry of protein complexes have become essential1. Among various computational me...
Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development. Bioactive substance