Towards Understanding the Structure, Dynamics and Bio-activity of Diabetic Drug Metformin

Small molecules are often found to exhibit extraordinarily diverse biological activities. Metformin is one of them. It is widely used as anti-diabetic drug for type-two diabetes. In addition to that, metformin hydrochloride shows anti-tumour activities and increases the survival rate of patients suffering from certain types of cancer namely colorectal, breast, pancreas and prostate cancer. However, theoretical studies of structure and dynamics of metformin have not yet been fully explored. In this work, we investigate the characteristic structural and dynamical features of three mono-protonated forms of metformin hydrochloride with the help of experiments, quantum chemical calculations and atomistic molecular dynamics simulations. We validate our force field by comparing simulation results to that of the experimental findings. Nevertheless, we discover that the non-planar tautomeric form is the most stable. Metformin forms strong hydrogen bonds with surrounding water molecules and its solvation dynamics show unique features. Because of an extended positive charge distribution, metformin possesses features of being a permanent cationic partner toward several targets. We study its interaction and binding ability with DNA using UV spectroscopy, circular dichroism, fluorimetry and metadynamics simulation. We find a non-intercalating mode of interaction. Metformin feasibly forms a minor/major groove-bound state within a few tens of nanoseconds, preferably with AT rich domains. A significant decrease in the free-energy of binding is observed when it binds to a minor groove of DNA.Comment: 60 pages, 24 figure

An alternate model for magnetization plateaus in the molecular magnet V_15

Starting from an antiferromagnetic Heisenberg Hamiltonian for the fifteen spin-1/2 ions in V_15, we construct an effective spin Hamiltonian involving eight low-lying states (spin-1/2 and spin-3/2) coupled to a phonon bath. We numerically solve the time-dependent Schrodinger equation of this system, and obtain the magnetization as a function of temperature in a time-dependent magnetic field. The magnetization exhibits unusual patterns of hysteresis and plateaus as the field sweep rate and temperature are varied. The observed plateaus are not due to quantum tunneling but are a result of thermal averaging. Our results are in good agreement with recent experimental observations.Comment: Revtex, 4 pages, 5 eps figure

On-shell Supersymmetry and higher-spin amplitudes

We use on-shell Supersymmetry to constrain the three-point function of two massless particles and one massive particle in 3+1 dimensions. We use this information to write down the tree-level four-point function of massless particles for $\mathcal{N}=1$, $2$ and $4$ theories. In particular, we derive the expressions for four-photon/gluon amplitudes with massive higher spin exchange in theories with $\mathcal{N}=4$ Supersymmetry in 3+1 dimensions.Comment: 39 pages+ 4 appendice

Properties of a mixed-valent iron compound with the kagomélattice

An organically templated iron sulfate of the formula [HN(CH2)6NH][FeIIIFe2IIF6(SO4)2]·[H3O] possessing the kagomé lattice has been prepared and characterized by single-crystal crystallography and other techniques. This mixed-valent iron compound shows complex magnetic properties including spin-glass behavior and magnetic hysteresis. The low-temperature specific heat data show deviation from the T2 behavior found in two-dimensional frustrated systems. Simple calculations have been carried out to understand the properties of this kagomé compound

Interacting Generalised Cosmic Chaplygin gas in Loop quantum cosmology: A singularity free universe

In this work we investigate the background dynamics when dark energy is coupled to dark matter with a suitable interaction in the universe described by Loop quantum cosmology. Dark energy in the form of Generalised Cosmic Chaplygin gas is considered. A suitable interaction between dark energy and dark matter is taken into account in order to at least alleviate (if not solve) the cosmic coincidence problem. The dynamical system of equations is solved numerically and a stable scaling solution is obtained. A significant attempt towards the solution of the cosmic coincidence problem is taken. The statefinder parameters are also calculated to classify the dark energy model. Graphs and phase diagrams are drawn to study the variations of these parameters. It is seen that the background dynamics of Generalised Cosmic Chaplygin gas is completely consistent with the notion of an accelerated expansion in the late universe. From the graphs, generalised cosmic Chaplygin gas is identified as a dark fluid with a lesser negative pressure compared to Modified Chaplygin gas, thus supporting a 'No Big Rip' cosmology. It has also been shown that in this model the universe follows the power law form of expansion around the critical point, which is consistent with the known results. Future singularities that may be formed in this model as an ultimate fate of the universe has been studied in detail. It was found that the model is completely free from any types of future singularities.Comment: 10 pages, 10 figures. arXiv admin note: text overlap with arXiv:1109.1481, arXiv:1102.275