The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor
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We present a detailed study of the low-energy excitations of two existing finite-size realizations of the planar kagome Heisenberg antiferromagnet on the sphere: the cuboctahedron and the icosidodecahedron. After highlighting a number of special spectral f ...
Abstract: The connection of lipophilic gallic acid derivatives at the 5,5¢- or 6,6¢-positions of the rigid 2,6-bis(1-ethyl-benzimidazol-2-yl)pyridine core provides two pro-mesogenic tridentate ligands L10 and L12, whose molecular shapes, anisometries, and ...
Protein folding stands as one of the major interdisciplinary challenges of the last ten years, involving biology, chemistry, medicine and physics. In this PhD thesis, we investigate the solvent effects and the resulting hydrophobic effect on proteins. In p ...
The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the importance of skeleton motions, this system with 13 atoms is a simple prototype for hydrogen transfer in e ...
Mycobacterium tuberculosis (Mtb) cytochrome P450 gene CYP121 is shown to be essential for viability of the bacterium in vitro by gene knock-out with complementation. Production of CYP121 protein in Mtb cells is demonstrated. Minimum inhibitory concentratio ...
Caspase-3 (I) is a fundamental target for pharmaceutical interventions against a variety of diseases involving disregulated apoptosis. I is active as a dimer with 2 symmetry-related active sites, each featuring a Cys-His catalytic dyad and a selectivity lo ...
In thermodynamic equilibrium with sea water the Sr/Ca ratio of aragonite varies predictably with temperature and the Sr/Ca ratio in coral have thus become a frequently used proxy for past Sea Surface Temperature (SST). However, biological effects can offse ...
New temperature-dependent angle resolved photoemission (ARPES) data on the quasi-one-dimensional Peierls compound (TaSe4)(2)I suggest a new interpretation of the spectral lineshapes, which removes discrepancies with the transport and thermodynamic results. ...
Ligand-gated ion channels of the Cys loop family are receptors for small amine-contg. neurotransmitters. Charged amino acids are strongly conserved in the ligand-binding domain of these receptor proteins. To investigate the role of particular residues in l ...
We used classical molecular mechanics (MM) simulations and quantum mechanical (QM) structural relaxations to examine the active site of myosin when bound to ATP. Two conformations of myosin have been determined by x-ray crystallography. In one, there is no ...
