revealing an equimolar heteropentameric architecture. Structural comparison and mutagenesis suggest a legumain-like mechanism for peptide cleavage. The catalytic site is positioned ~22 Å away from the membrane interface, a characteristic geometry that may confer...
For protein purification, the cells were first dispersed by a hand-held homogenizer in lysis buffer (50 mM HEPES pH 7.4, 300 mM NaCl, and 15% glycerol) supplemented with protease inhibitors (1 μg/mL aprotinin, 1 μg/mL leupeptin, 1 μg/mL pepstatin, 20 μg/mL trypsin inhibitor,...
Computer modeling techniques are employed to investigate the adsorption of Dodecylmorpholine (DMP) on NaCl surface ,According to the results of geometry optimization of DMP and main cleavage planes of NaCl using DFT caculations, that active part of DMP is on the oxygen atom,...
structure with the lowest MM energy optimizing a structure minimizing the MM energy E = f (geometry) = f (r atom1 , r atom2 , r atom3 , r atom4 ,……) [atomic coordinates] = f (bond lengths, bond angles, torsion angles) [internal coordinates] Modeling of small systems what is th...
Calculation of HOMO Energies of Xanthone Analogues HOMO energies of XAN, TXAN and ACR were estimated fromab initioMO calculation at Hartree-Fock 6-31G* level. Structures of these molecules were optimized by calculation of equilibrium geometry at Hartree-Fock 6-31G* level. These calculations were...
To better understand the effects of the curvature of sumanene, we have also considered the interaction between 5-FU and coronene, a sumanene's relative with planar geometry. DFT calculations at B3LYP-D3/6-31G(d,p) level of theory were used to obtain information on binding energies and ...
A neutron diffraction study on the structure of Cl - solutions in hydrogen-bonded molecular solvents The method of isotopic substitution in time-of-flight neutron diffraction is applied to measure the coordination environment of Cl - in a 0.999(2) molal solution of NaCl in fully deuterated ...
The strong directionality of the bonds makes it possible to control the final geometry of the assembly with a high level of precision. (c) The diol unit used for the assembly is ubiquitous in nature in the form of saccharides. The availability of a large chiral pool of building blocks for...
Much effort has been invested in the investigation of the structural basis of G protein-coupled receptors (GPCRs) activation. Inverse agonists, which can inhibit GPCRs with constitutive activity, are considered useful therapeutic agents, but the molecula
Similar distances to the transition state were observed for either the WT-RBD or the VoCs-RBD interacting with the ACE2 receptor, indicating a similar binding geometry/location of the binding pocket under these conditions. However, a decrease in the dissociation rate extrapolated to zero force was...