We characterize the force-dependent unfolding pathways and intermediate configurations of the green fluorescence protein (GFP) using novel atomistic simulations based on potential energy surface exploration. By using this approach, we are able to unfold GFP to significantly longer end-to-end distances, i.e. 40 nm, as compared to that seen in previous atomistic simulation studies. We find that t...

the increased surface area-to-volume ratio of nanoparticles, quantum size effects and the ability to tune surface properties through molecular modification make nanostructures ideal for environmental remediation. the present piece of work reports the preparation and characterization of nano cellulosic fibers (ncfs) with further polymeric reinforcement using vinyl sulphonic acid for the remediat...

We discuss the stability of homonuclear and heteronuclear mixtures of 3He and 4He atoms in the metastable 2 S1 state (He∗) and predict positions and widths of Feshbach resonances by using the asymptotic-bound-state model. All calculations are performed without fit parameters, using ab initio calculations of molecular potentials. One promising very broad Feshbach resonance ( B = 72.9+18.3 −19.3 ...

Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...