Estimation of energy of cubic iron-carbon nanoclusters by molecular mechanic method

2016 ◽  
Vol 47 (2-3) ◽  
pp. 128-132 ◽  
Author(s):  
A. V. Nedolya ◽  
D. Y. Shapar
Keyword(s):  
Molecular Mechanic ◽  
Mechanic Method ◽  
Molecular Mechanic Method ◽  
Carbon Nanoclusters

scholarly journals Nanobiological studies on drug design using molecular mechanic method

2015 ◽  
Vol 4 (1) ◽  
pp. 219
Author(s):  
Maryam Mousavi ◽  
Reza Rasoolzadeh ◽  
Zahra Hosseini ◽  
Mahmood Araghi ◽  
HooriaSeyedhosseini Ghaheh
Keyword(s):  
Drug Design ◽  
Molecular Mechanic ◽  
Mechanic Method ◽  
Molecular Mechanic Method

On the energy stability of carbon nanoclusters

2001 ◽  
Vol 43 (5) ◽  
pp. 963-966 ◽  
Author(s):  
S. V. Kozyrev ◽  
D. V. Leshchev ◽  
I. V. Shakleina
Keyword(s):  
Energy Stability ◽  
Carbon Nanoclusters

scholarly journals Synthesis, Characterization of a New Polyacrylic Acid Superabsorbent, Some Heavy Metal Ion Sorption, the Adsorption Isotherms, and Quantum Chemical Investigation

Materials ◽  
2020 ◽  
Vol 13 (19) ◽  
pp. 4390
Author(s):  
Sevil Savaskan Yilmaz ◽  
Nuri Yildirim ◽  
Murat Misir ◽  
Yasin Misirlioglu ◽  
Emre Celik
Keyword(s):  
Heavy Metal ◽  
Quantum Chemical ◽  
Metal Ion ◽  
Molecular Mechanic ◽  
Ion Concentration ◽  
Heavy Metal Ion ◽  
Competitive Sorption ◽  
Cross Linker ◽  
The Cross

Poly(acrylic acid/Kryptofix 23-Dimethacrylate) superabsorbent polymer [P (AA/Kry23-DM) SAP] was synthesized by solution polymerization to remove Co, Ni, Cu, Cd, Mn, Zn, Pb, Cr, and Fe ions in water and improve the quality of the water. Kry23-DM cross-linker (1,4,7,13,16-Pentaoxa-10,19 diazo cyclohexene icosane di methacrylate) was synthesized using Kry23 and methacryloyl chloride. The characterization of the molecules was done by FTIR, TGA, DSC, and SEM techniques. The effects of parameters such as pH, concentration, and the metal ion interaction on the heavy metal ions uptaking of SAP was investigated. It was observed that P (AA/Kry23-DM) SAP has maximum water absorption, and the absorption increases with the pH increase. Adsorption rates and sorption capacity, desorption ratios, competitive sorption (qcs), and distribution coefficient (log D) of P(AA/Kry23-DM) SAP were studied as a function of time and pH with the heavy metal ion concentration. Langmuir and Freundlich isotherms of the P (AA/Kry23-DM) SAP were investigated to verify the metal uptake. Molecular mechanic (MM2), Assisted Model Building with Energy Refinement (AMBER), and optimized potentials for liquid simulations (OPLS) methods. were used in quantum chemical calculations for the conformational analysis of the cross-linker and the SAP. ΔH0f calculations of the cross-linker and the superabsorbent were made using Austin Model 1(AM1) method.

scholarly journals A DFT Study on FeI/FeII/FeIII Mechanism of the Cross-Coupling between Haloalkane and Aryl Grignard Reagent Catalyzed by Iron-SciOPP Complexes

Molecules ◽  
2020 ◽  
Vol 25 (16) ◽  
pp. 3612 ◽  
Author(s):  
Akhilesh Sharma ◽  
Masaharu Nakamura
Keyword(s):  
Density Functional ◽  
Molecular Mechanic ◽  
Coupling Reaction ◽  
Cross Coupling ◽  
Dft Study ◽  
Reaction Pathways ◽  
Hydrogen Elimination ◽  
Cross Coupling Reaction ◽  
The Cross ◽  
A Chain

To explore plausible reaction pathways of the cross-coupling reaction between a haloalkane and an aryl metal reagent catalyzed by an iron–phosphine complex, we examine the reaction of FeBrPh(SciOPP) 1 and bromocycloheptane employing density functional theory (DFT) calculations. Besides the cross-coupling, we also examined the competitive pathways of β-hydrogen elimination to give the corresponding alkene byproduct. The DFT study on the reaction pathways explains the cross-coupling selectivity over the elimination in terms of FeI/FeII/FeIII mechanism which involves the generation of alkyl radical intermediates and their propagation in a chain reaction manner. The present study gives insight into the detailed molecular mechanic of the cross-coupling reaction and revises the FeII/FeII mechanisms previously proposed by us and others.

Epithelial cell adhesion on films mimicking surface of polymeric scaffolds of artificial urethra compared to molecular modeling of integrin binding

2019 ◽  
Vol 34 (3) ◽  
pp. 280-290 ◽  
Author(s):  
Jakub Kollar ◽  
Andrea Morelli ◽  
Federica Chiellini ◽  
Stanislav Miertus ◽  
Dusan Bakos ◽  
...  
Keyword(s):  
Hyaluronic Acid ◽  
Cell Adhesion ◽  
Epithelial Cell ◽  
Polymer Films ◽  
Rational Design ◽  
Computational Study ◽  
Transmembrane Protein ◽  
Molecular Mechanic ◽  
Three Dimensional ◽  
Film Surface

In this study, a combined experimental and computational study of long-term human bladder epithelial cell line HBLAK adhesion and proliferation on five different polymeric surfaces, namely hyaluronic acid, amylose, collagen, polyhydroxybutyrate, and polylactic acid, was performed with the goal to understand the nature of the attraction between various surface materials and a simplified model of the cell surface (transmembrane protein integrin). These biodegradable polymers are frequently used as scaffolds for tissue engineering. During formation of the new tissue, the scaffold polymers are gradually replaced by the natural extracellular matrix of the proliferating cells. Cell adhesion and proliferation experiments were carried out employing thin polymer films prepared by solvent casting while for the computational approach three-dimensional molecular models of layers of ordered polymeric fibers were used as quasi-planar nano-sized models of polymeric surface patches. Experimental results indicated a good capability of amylose, polyhydroxybutyrate, and hyaluronic acid polymer films to foster cell adhesion. Proliferation experiment, carried out by incubating cells with the investigated polymer films for 72 h, showed that all the investigated polymers are able to sustain a good proliferation of HBLAK cells almost comparable to plain glass. Computational estimate of molecular mechanic interaction energies between three-dimensional models of polymeric films and the collagen-binding α2 I domain of the cell adhesion receptor integrin α2β1 confirmed elevated affinity to amylose and polyhydroxybutyrate that is related to higher polarity of function groups on the film surface as documented by the maps of molecular electrostatic potential. This combined experimental and modeling approach can contribute to rational design and surface modifications of polymeric material suitable for forming the scaffolds of human urethra that can be effectively colonized by stem cells.

scholarly journals Thermodynamics at the nanoscale: phase diagrams of nickel–carbon nanoclusters and equilibrium constants for phase transitions

Nanoscale ◽  
2014 ◽  
Vol 6 (20) ◽  
pp. 11981-11987 ◽  
Author(s):  
Yannick Engelmann ◽  
Annemie Bogaerts ◽  
Erik C. Neyts
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Molecular Dynamics Simulations ◽  
Phase Diagrams ◽  
Equilibrium Constants ◽  
Melting Behavior ◽  
Reactive Molecular Dynamics ◽  
Carbon Nanoclusters ◽  
Dynamics Simulations

Using reactive molecular dynamics simulations, the melting behavior of nickel–carbon nanoclusters is examined.

Bond switching regimes in nickel and nickel–carbon nanoclusters

2010 ◽  
Vol 488 (4-6) ◽  
pp. 202-205 ◽  
Author(s):  
E. Neyts ◽  
Y. Shibuta ◽  
A. Bogaerts
Keyword(s):  
Switching Regimes ◽  
Carbon Nanoclusters
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