large unilamellar liposomes and multilamellar vesicles consisting of dmpc interacted with cationic phosphorus-containing dendrimers cpds g3 and g4. dsc and ζ -potential measurements have shown that liposomal-dendrimeric molecular recognition occurs due to the interaction between the complementary surface groups. calorimetric studies indicate that the enthalpy of the transition of the lipids tha...

Large unilamellar liposomes and multilamellar vesicles consisting of DMPC interacted with cationic phosphorus-containing dendrimers CPDs G3 and G4. DSC and ζ -potential measurements have shown that liposomal-dendrimeric molecular recognition occurs due to the interaction between the complementary surface groups. Calorimetric studies indicate that the enthalpy of the transition of the lipids tha...

In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...

Large unilamellar liposomes and multilamellar vesicles consisting of DMPC interacted with cationic phosphorus-containing dendrimers CPDs G3 and G4. DSC and ζ -potential measurements have shown that liposomal-dendrimeric molecular recognition occurs due to the interaction between the complementary surface groups. Calorimetric studies indicate that the enthalpy of the transition of the lipids tha...

By using the density function theory (DFT) the adsorption of nitramine (NH2NO2) molecule on the surface of pristine and Ni functionalized of Gallium nitride nanotube (GaNNTs) is investigated. The adsorption energy of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is in range ‒6.59 to ‒48.16 Kcal/mol and is physisorption type. The ∆E and ∆H values of the all adsorption m...

The potential energy surface of an off-lattice model protein is characterized in detail by constructing a disconnectivity graph and by examining the organisation of pathways on the surface. The results clearly reveal the frustration exhibited by this system and explain why it does not fold efficiently to the global potential energy minimum. In contrast, when the frustration is removed by constr...

We have studied the adsorption of O2 on the Cu(100) surface using both static potential energy surface (PES) calculations and ab initio molecular dynamics. The dynamical calculations complement the PES results, revealing steering effects which could not be predicted based on the static calculations only. We study the effect of oxidation and Ag doping on O2 adsorption dynamics. The results are d...

We report a force field (FF) suitable for molecular dynamics simulations of polysilane polymers. This FF, denoted MSXX, was developed using the Hessian biased method to describe accurately the vibrational states, the a b initio torsional potential energy surface, and the ab initio electrostatic charges of polysilane oligomers. This MSXX FF was used to calculate various spectroscopic and mechani...