No abstract

The sequential bond energies of Sr(2+)(H(2)O)(x) complexes, where x=1-6, are determined by threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer equipped with an electrospray ionization source. The electrospray source produces an initial distribution of Sr(2+)(H(2)O)(x) complexes, where x=6-9. Smaller Sr(2+)(H(2)O)(x) complexes, where x=1-5, are accessed using a recently developed in-source fragmentation technique that takes place in the high pressure region of a rf-only hexapole ion guide. This work constitutes the first experimental study for the complete inner shell of any multiply charged ion. The kinetic energy dependent cross sections are determined over a wide energy range to monitor all possible dissociation products and are modeled to obtain 0 and 298 K binding energies for loss of a single water molecule. These binding energies decrease monotonically for the Sr(2+)(H(2)O) complex to Sr(2+)(H(2)O)(6). Our experimental results agree well with previous literature results obtained by equilibrium and kinetic studies for x=5 and 6. Because there has been limited theory for the hydration of Sr(2+), we also present an in-depth theoretical study on the energetics of the Sr(2+)(H(2)O)(x) systems by employing several levels of theory with multiple effective core potentials for Sr and different basis sets for the water molecules.

Virstatin is a small molecule that inhibits Vibrio cholerae virulence regulation, the causative agent for cholera. Here we report the interaction of virstatin with human serum albumin (HSA) using various biophysical methods. The drug binding was monitored using different isomeric forms of HSA (N form ∼pH 7.2, B form ∼pH 9.0 and F form ∼pH 3.5) by absorption and fluorescence spectroscopy. There is a considerable quenching of the intrinsic fluorescence of HSA on binding the drug. The distance (r) between donor (Trp214 in HSA) and acceptor (virstatin), obtained from Forster-type fluorescence resonance energy transfer (FRET), was found to be 3.05 nm. The ITC data revealed that the binding was an enthalpy-driven process and the binding constants K a for N and B isomers were found to be 6.09×105 M−1 and 4.47×105 M−1, respectively. The conformational changes of HSA due to the interaction with the drug were investigated from circular dichroism (CD) and Fourier Transform Infrared (FTIR) spectroscopy. For 1∶1 molar ratio of the protein and the drug the far-UV CD spectra showed an increase in α- helicity for all the conformers of HSA, and the protein is stabilized against urea and thermal unfolding. Molecular docking studies revealed possible residues involved in the protein-drug interaction and indicated that virstatin binds to Site I (subdomain IIA), also known as the warfarin binding site.

We investigate chiral symmetry breaking in strong magnetic fields at finite temperature and densities in a 3 flavor Nambu Jona Lasinio model including the Kobayashi Maskawa 't Hooft determinant term, using an explicit structure for the ground state in terms of quark-antiquark condensates. The mass gap equations are solved self consistently and are used to compute the thermodynamic potential. We also derive the equation of state for strange quark matter in the presence of strong magnetic fields which could be relevant for proto-neutron stars.

We have investigated the properties of quarkonia in a thermal QCD medium in the background of strong magnetic field. For that purpose, we employ the Schwinger proper-time quark propagator in the lowest Landau level to calculate the one-loop gluon self-energy, which in the sequel gives the effective gluon propagator. As an artifact of strong magnetic field approximation (eB >> T 2 and eB >> m 2 ), the Debye mass for massless flavors is found to depend only on the magnetic field which is the dominant scale in comparison to the scales prevalent in the thermal medium. However, for physical quark masses, it depends on both magnetic field and temperature in a low temperature and high magnetic field but the temperature dependence is very meager and becomes independent of the temperature beyond a certain temperature and magnetic field. With the above mentioned ingredients, the potential between heavy quark (Q) and anti-quark (Q) is obtained in a hot QCD medium in the presence of a strong magnetic field by correcting both short-and longrange components of the potential in the real-time formalism. It is found that the long-range part of the quarkonium potential is affected much more by magnetic field as compared to the short-range part. This observation facilitates us to estimate the magnetic field beyond which the potential will be too weak to bind QQ together. For example, the J/ψ is dissociated at eB ∼ 10 m 2 π and ϒ is dissociated at eB ∼ 100 m 2 π whereas its excited states, ψ and ϒ are dissociated at smaller magnetic field eB = m 2 π , 13m 2 π , respectively.