In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.
In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.
Electrostatic interaction energy (ΔEEDL) is a part of the Extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) theory, which, together with van der Waals (ΔEVDW) and acid base (ΔEAB) interaction energies, has been extensively used to investigate the initial adhesion of bacteria to surfaces. Electrostatic or electrical double layer interaction energy is considerably affected by surface potential; however it cannot be determined experimentally and is usually replaced by zeta (ζ) potential via electrophoretic mobility. This paper focusses on the effect of ionic concentration as a function of pH and the effect of mineral grain size on ζ potential. It was found that both ionic strength and mineral grain size play a major role in determining the value of ζ potential for the adhesion of P. putida to hematite and quartz surfaces. Higher ζ potential values lead to higher electrostatic interaction energies and eventually to higher total XDLVO interaction energy resulting in bacterial repulsion.
Hypertension is characterized with stress on the heart and blood vessels thus increasing the risk of heart attack and renal diseases. The Renin angiotensin system (RAS) plays a major role in blood pressure control. Renin is the enzyme that controls the RAS at the rate-limiting step. Our aim is to develop new drug-like leads which can inhibit renin and thereby emerge as therapeutics for hypertension. To achieve this, molecular dynamics (MD) simulation and receptor-based pharmacophore modeling were implemented, and three rennin-inhibitor complex structures were selected based on IC50 value and scaffolds of inhibitors. Three pharmacophore models were generated considering conformations induced by inhibitor. The compounds mapped to these models were selected and subjected to drug-like screening. The identified hits were docked into the active site of renin. Finally, hit1 satisfying the binding mode and interaction energy was selected as possible lead candidate to be used in novel renin inhibitors.
In this paper, we summarize recent work of the authors on nanocomputing memory devices. We investigate two memory devices, each comprising a charged metallofullerene and carbon nanotubes. The first device involves two open nanotubes of the same radius that are joined by a centrally located nanotube of a smaller radius. A metallofullerene is then enclosed inside the structure. The second device also involves a etallofullerene that is located inside a closed carbon nanotube. Assuming the Lennard-Jones interaction energy and the continuum approximation, for both devices, the metallofullerene has two symmetrically placed equal minimum energy positions. On one side the metallofullerene represents the zero information state and by applying an external electrical field, it can overcome the energy barrier, and pass from one end of the tube to the other, where the metallofullerene then represents the one information state.
Molar excess Volumes, VE ijk and speeds of sound , uijk of 2-pyrrolidinone (i) + benzene or toluene (j) + ethanol (k) ternary mixture have been measured as a function of composition at 308.15 K. The observed speeds of sound data have been utilized to determine excess isentropic compressiblities, ( E S κ )ijk of ternary (i + j + k) mixtures. Molar excess volumes, VE ijk and excess isentropic compressibilities, ( E S κ )ijk data have fitted to the Redlich-Kister equation to calculate ternary adjustable parameters and standard deviations. The Moelywn-Huggins concept (Huggins in Polymer 12: 389-399, 1971) of connectivity between the surfaces of the constituents of binary mixtures has been extended to ternary mixtures (using the concept of a connectivity parameter of third degree of molecules, 3ξ , which inturn depends on its topology) to obtain an expression that describes well the measured VE ijk and ( E S κ )ijk data.