Molecular dynamic simulation with the Green Kubo method was employed to compute thermal conductivity of nanofluids in aggregated and non-aggregated states. Results show that the thermal conductivity enhancement of nanofluids in an aggregated state is higher than in a non-aggregated state, by up to ...
This paper investigates the dynamic behaviour of a hard needle-sphere binary system using a novel numerical technique called the Newton homotopy continuation (NHC) method. This mixture is representative of a polymer melt where both long chain molecules and monomers coexist. Since the intermolecular ...
this experiment used molecular dynamics simulation to study the dynamic changes of FIP in solution to explore and understand the molecular model of its anticancer activity. Through monomer and dimer simulations, the results obtained from stability experiments showed that LZ-8 was most stable, followed...
2.9.1 Molecular dynamic simulation Molecular dynamics (MD) simulation was carried out using GROMACS 2022.2. The following steps were utilized. 2.9.2 Preparation of enzyme The three-dimensional (3D) model of the ligand–protein complex was exported to.pdb format using Pymol. The dynamic behavior ...
Molecular dynamic simulation To compare the interaction of individual pharmacophoric ligands CF and TPM with conjugate ligand T3, all the protein–ligand complexes (PPARγ-CF, PPARγ-TPM, and PPARγ-T3) were directed for 100 ns MD (molecular dynamic) simulation using Gromacs 4.5.6 [39]. For...
Chitrala, K. N., Yeguvapalli, S., Screening, C. & Dynamic, M. Computational Screening and Molecular Dynamic Simulation of Breast Cancer Associated Deleterious Non- Synonymous Single Nucleotide Polymorphisms in TP53.PLoS One9(2014). Jia, M.et al. Computational analysis of functional single nucle...
Initial simulations confirmed the role of ARG451 and TRP535 in the dynamic regulation of SMO. These data then were used as a reference for understanding the molecular dynamics of SMO-BST complex and thus predicted its mechanism of action.
Molecular dynamic simulation Molecular dynamic (MD) simulation was performed to find out the stability and variability of top ranked docking complexes. Top scoring protein–ligand complexes were simulated to determine the binding affinities of the best hit compounds after docking by using software GROMACS...
However, within the reduced simulation of Tvfd a profound loop-cap transition into the redox center occurred within 6-ns of the start of the simulation and remained open throughout the rest of the 20-ns simulation. This large opening seen in the simulations supports the hypothesis that the ...
J. M. Molecular-dynamics simulation of molten alkali carbonates. Mol. Phys. 71, 413 (1990).Tissen, J.T.W. M. and Janssen, G.J.M. (1990) Molecular-dynamics simulation of molten alkali carbonates. Molecular Physics: An International Journal at the Interface between Chemistry and Physics, ...