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Full-Text Articles in Chemistry
Preferential Binding Effects On Protein Structure And Dynamics Revealed By Coarse-Grained Monte Carlo Simulation, Ras B. Pandey, D.L. Jacobs, Barry L. Farmer
Preferential Binding Effects On Protein Structure And Dynamics Revealed By Coarse-Grained Monte Carlo Simulation, Ras B. Pandey, D.L. Jacobs, Barry L. Farmer
Faculty Publications
The effect of preferential binding of solute molecules within an aqueous solution on the structure and dynamics of the histone H3.1 protein is examined by a coarse-grained Monte Carlo simulation. The knowledge-based residue-residue and hydropathy-index-based residue-solvent interactions are used as input to analyze a number of local and global physical quantities as a function of the residue-solvent interaction strength (f). Results from simulations that treat the aqueous solution as a homogeneous effective solvent medium are compared to when positional fluctuations of the solute molecules are explicitly considered. While the radius of gyration (Rg) of the …
Thermal Conductivity Performance Of Polypropylene Composites Filled With Polydopamine-Functionalized Hexagonal Boron Nitride, Lin Chen, Hong-Fei Xu, Shao-Jian He, Yi-Hang Du, Nan-Jie Yu, Jun Lin, Sergei I. Nazarenko
Thermal Conductivity Performance Of Polypropylene Composites Filled With Polydopamine-Functionalized Hexagonal Boron Nitride, Lin Chen, Hong-Fei Xu, Shao-Jian He, Yi-Hang Du, Nan-Jie Yu, Jun Lin, Sergei I. Nazarenko
Faculty Publications
Mussel-inspired approach was attempted to non-covalently functionalize the surfaces of boron nitride (BN) with self-polymerized dopamine coatings in order to reduce the interfacial thermal barrier and enhance the thermal conductivity of BN-containing composites. Compared to the polypropylene (PP) composites filled with pristine BN at the same filler content, thermal conductivity was much higher for those filled with both functionalized BN (f-BN) and maleic anhydride grafted PP (PP-g-ma) due to the improved filler dispersion and better interfacial filler-matrix compatibility, which facilitated the development of more thermal paths. Theoretical models were also applied to predict the composite thermal conductivity in which the …