The PhoQP two-component system is a signaling complex essential for bacterial virulence and cationic antimicrobial peptide resistance. PhoQ is the histidine kinase chemoreceptor of this tandem machine and assembles in a homodimer conformation spanning the bacterial inner membrane. Currently, a full understanding of the PhoQ signal transduction is hindered by the lack of a complete atomistic str...

introduction raman spectroscopy is a vibrational spectroscopic technique, based on inelastic scattering of monochromatic light. this technique can provide valuable information about biomolecular changes, associated with neoplastic transformation. the purpose of this study was to find raman spectral markers for distinguishing normal samples from cancerous ones in different tissues. materials and...

The adaptive kinetic Monte Carlo method was used to calculate the decomposition dynamics of a methanol molecule on Cu(100) at room temperature over a time scale of minutes. Mechanisms of reaction were found using minimum mode following saddle point searches based on forces and energies from density functional theory. Rates of reaction were calculated with harmonic transition state theory. The d...

Damage of the central nervous system often produces an upper motoneuron (UMN) syndrome. Characteristics of the UMS include the presence of positive and negative signs. Positive signs are increased phasic and tonic stretch reflexes, clonus, co-contraction, released flexor reflexes, spastic dystonia, and associated reactions, whereas negative signs signify the loss or impairment of voluntary move...

We study the effect of counter-ion complexation on the example of Cl(-) ions interacting with the [Co(en)(3)](3+) complex. The H-bonding of the N-H groups of the ethylenediamine (en) ligands with the Cl(-) ions may lead to giant enhancement of the VCD intensity for the N-H stretches, but may also lead to VCD sign changes in the finger print region of N-H wagging, twisting and scissoring motions...

Mitochondria have evolutionarily, functionally and structurally distinct outer- (OMM) and inner-membranes (IMM). Thus, mitochondrial morphology is controlled by independent but coordinated activity of fission and fusion of the OMM and IMM. Constriction and division of the OMM are mediated by endocytosis-like machineries, which include dynamin-related protein 1 with additional cytosolic vesicle ...

MMsINC (http://mms.dsfarm.unipd.it/MMsINC/search) is a database of non-redundant, richly annotated and biomedically relevant chemical structures. A primary goal of MMsINC is to guarantee the highest quality and the uniqueness of each entry. MMsINC then adds value to these entries by including the analysis of crucial chemical properties, such as ionization and tautomerization processes, and the ...