International Science Index

10
10008637
Investigation of Chlorophylls a and b Interaction with Inner and Outer Surfaces of Single-Walled Carbon Nanotube Using Molecular Dynamics Simulation
Abstract:

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.

Paper Detail
89
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9
10008700
Assessment of Drug Delivery Systems from Molecular Dynamic Perspective
Abstract:

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.

Paper Detail
101
downloads
8
10003048
Surface Thermodynamics Approach to Mycobacterium tuberculosis (M-TB) – Human Sputum Interactions
Abstract:
This research work presents the surface thermodynamics approach to M-TB/HIV-Human sputum interactions. This involved the use of the Hamaker coefficient concept as a surface energetics tool in determining the interaction processes, with the surface interfacial energies explained using van der Waals concept of particle interactions. The Lifshitz derivation for van der Waals forces was applied as an alternative to the contact angle approach which has been widely used in other biological systems. The methodology involved taking sputum samples from twenty infected persons and from twenty uninfected persons for absorbance measurement using a digital Ultraviolet visible Spectrophotometer. The variables required for the computations with the Lifshitz formula were derived from the absorbance data. The Matlab software tools were used in the mathematical analysis of the data produced from the experiments (absorbance values). The Hamaker constants and the combined Hamaker coefficients were obtained using the values of the dielectric constant together with the Lifshitz Equation. The absolute combined Hamaker coefficients A132abs and A131abs on both infected and uninfected sputum samples gave the values of A132abs = 0.21631x10-21Joule for M-TB infected sputum and Ã132abs = 0.18825x10-21Joule for M-TB/HIV infected sputum. The significance of this result is the positive value of the absolute combined Hamaker coefficient which suggests the existence of net positive van der waals forces demonstrating an attraction between the bacteria and the macrophage. This however, implies that infection can occur. It was also shown that in the presence of HIV, the interaction energy is reduced by 13% conforming adverse effects observed in HIV patients suffering from tuberculosis.
Paper Detail
1118
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7
10003480
Surface Characteristics of Bacillus megaterium and Its Adsorption Behavior onto Dolomite
Abstract:
Surface characteristics of Bacillus megaterium strain were investigated; zeta potential, FTIR and contact angle were measured. Surface energy components including Lifshitz-van der Waals, Hamaker constant, and acid/base components (Lewis acid/Lewis base) were calculated from the contact angle data. The results showed that the microbial cells were negatively charged over all pH regions with high values at alkaline region. A hydrophilic nature for the strain was confirmed by contact angle and free energy of adhesion between microbial cells. Adsorption affinity of the strain toward dolomite was studied at different pH values. The results showed that the cells had a high affinity to dolomite at acid pH comparing to neutral and alkaline pH. Extended DLVO theory was applied to calculate interaction energy between B. megaterium cells and dolomite particles. The adsorption results were in agreement with the results of Extended DLVO approach. Surface changes occurred on dolomite surface after the bio-treatment were monitored; contact angle decreased from 69° to 38° and the mineral’s floatability decreased from 95% to 25% after the treatment.
Paper Detail
1164
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6
10002351
The Role of Ionic Strength and Mineral Size to Zeta Potential for the Adhesion of P. putida to Mineral Surfaces
Abstract:

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.

Paper Detail
1574
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5
11117
Molecular Dynamic Simulation and Receptor-based Pharmacophore Modeling on Human Renin for Discovery of Novel Inhibitors
Abstract:

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.

Paper Detail
1357
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4
15139
Nanocomputing Memory Devices Formed from Carbon Nanotubes and Metallofulleres
Abstract:

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.

Paper Detail
890
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3
10555
Mutational Effect to Particular Interaction Energy of Cycloguanil Drug to Plasmodium Plasmodium Falciparum Dihydrofolate Reductase Enzymes
Abstract:
In order to find the particular interaction energy between cylcloguanil and the amino acids surrounding the pocket of wild type and quadruple mutant type PfDHFR enzymes, the MP2 method with basis set 6-31G(d,p) level of calculations was performed. The obtained interaction energies found that Asp54 has the strongest interaction energy to both wild type and mutant type of - 12.439 and -11.250 kcal/mol, respectively and three amino acids; Asp54, Ile164 and Ile14 formed the H-bonding with cycloguanil drug. Importantly, the mutation at Ser108Asn was the key important of cycloguanil resistant with showing repulsive interaction energy.
Paper Detail
895
downloads
2
9825
Molar Excess Volumes and Excess Isentropic Compressibilities of Ternary Mixtures Containing 2-Pyrrolidinone
Abstract:

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.

Paper Detail
1092
downloads
1
13766
Numerical Analysis of Electrical Interaction between two Axisymmetric Spheroids
Abstract:
The electrical interaction between two axisymmetric spheroidal particles in an electrolyte solution is examined numerically. A Galerkin finite element method combined with a Newton-Raphson iteration scheme is proposed to evaluate the spatial variation in the electrical potential, and the result obtained used to estimate the interaction energy between two particles. We show that if the surface charge density is fixed, the potential gradient is larger at a point, which has a larger curvature, and if surface potential is fixed, surface charge density is proportional to the curvature. Also, if the total interaction energy against closest surface-to-surface curve exhibits a primary maximum, the maximum follows the order (oblate-oblate) > (sphere-sphere)>(oblate-prolate)>(prolate-prolate), and if the curve has a secondary minimum, the absolute value of the minimum follows the same order.
Paper Detail
925
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