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RISHow a multimeric macromolecule is affected by divalent salts? Experimental and simulation study
were performed at different salt concentration. According to the MD simulation, the conformational changes at the active site and FAD-binding site support the hypothesis of enzyme inactivation at high CaCl2 concentration. MD simulations also showed...
The influence of two imidazolium-based ionic liquids on the structure and activity of glucose oxidase: Experimental and theoretical studies
obtained from MD simulation showed that conformational changes at the active site and FAD-binding site support the hypothesis of enzyme inhibition at the presence of ILs. Root mean square deviation and fluctuation calculations indicated that the enzyme has...
Thermal unfolding molecular dynamics simulation of spinach plastocyanin
Thermal denaturation of spinach plastocyanin was investigated by
molecular dynamics simulation in order to study of unfolding
mechanism of this protein. Molecular dynamics simulation was carried
out ...
Theoretical Design of a New Generation of the Cyclic Lipopeptide Nanotubes
(MD) simulations has been investigated. The effect of the lipid substitutions on the CPNT has been studied, too. The substitution increased the stability of the CPNT, significantly, in polar solvents. The behavior of the CPNTs reveals...
Evaluation of DNA- targeted Anticancer Interaction by Molecular Dynamic Simulation; Ethyl Butyryl Triphenyl Phosphonium Chloride
In this research, the interaction of ethyl butyryl triphenyl phosphonium chloride as an anticancer drug with a DNA which composed of twelve base pairs (Dickerson dodecamer) has been investigated. Molecular dynamic simulation ...
RNA aptasensor based on gold nanoparticles for selective detection of neomycin B, molecular approach
of the RNA aptamer. Also, full atomistic
MD simulations on the immobilized RNA aptamer, as a biosensor, reveal a good sensing ability toward neomycin B in the
presence of paromomycin and neomycin C. Due to complex formation, the distance...
Role Of The Charges Of Lysine Side Chains In The Interaction Of Bovine Carbonic Anhydrase With Sodium Dodecyl Sulfate
In this work, the molecular dynamics (MD) method was used for the study of the interaction of
bovine carbonic anhydrase with sodium dodecyl sulfate (SDS), with emphasis on the role of the
charges of lysine ...
MOLECULAR DYNAMICS SIMULATION OF MTEHANE DIFFUSION IN DIFFERENT SIZES OF CARBON NANOTUBE
In this study, the effect of pressure and diameter on the diffusion behavior of CH4 gas in CNTs, is investigated by using molecular dynamics (MD) simulation. In order to analyze the diffusion behavior of methane, the mean square displacement (MSD...
Theoretical Design of Aptasensor Based on the Gold nanoparticles
In this article, immobilized RNA aptamer on the gold nano particle surface was theoretically designed for selective detection of the neomycin B, neomycin C and paromomycin. Several molecular dynamic (MD) simulations...