Publications by authors named "M Karttunen"
Article Synopsis
- Machine learning techniques, specifically principal component analysis (PCA) and diffusion maps (DM), are used to analyze complex datasets from molecular dynamics simulations of polylactide (PLA) and poly(3-hydroxybutyrate) (PHB) to evaluate glass transition temperature (Tg).
- Four molecular descriptors—radial distribution functions (RDFs), mean square displacements (MSDs), relative square displacements (RSDs), and dihedral angles (DAs)—are employed to facilitate this evaluation.
- The use of Gaussian Mixture Models (GMMs) to analyze the data reveals a clear distinction between melt and glass states and shows that Tg values derived from DM and certain descriptors align well with
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the chain's deformation with both purely repulsive and weakly attractive Lennard-Jones (LJ) potentials applied between the monomers. The sphere's velocity was varied over 3 orders of magnitude.
View Article and Find Full Text PDFCoarse-grained molecular dynamics (CGMD) simulations were employed to investigate the effects of phospholipids on the aggregation of hydrophilic, modified carbon-nanoparticle fillers in -polyisoprene (-PI) composites. The MARTINI force field was applied to model dipalmitoylphosphatidylcholine (DPPC) lipids and hydrophilic modified fullerenes (HMFs). The simulations of DPPC in -PI composites show that the DPPC lipids self-assemble to form a reverse micelle in a rubber matrix.
View Article and Find Full Text PDFThe presence of oxygen molecules (O) in biological membranes promotes lipid peroxidation of phospholipids with unsaturated acyl chains. On the other hand, cholesterol is considered to be an antioxidant molecule as it has a significant barrier effect on the permeation of O across membranes. However, a comprehensive explanation of how cholesterol affects the distribution and diffusion of O within lipid bilayers is yet to be established.
View Article and Find Full Text PDFElectromagnetically propelled helical nanoswimmers offer great potential for nanorobotic applications. Here, the effect of confinement on their propulsion is characterized using lattice-Boltzmann simulations. Two principal mechanisms give rise to their forward motion under confinement: (i) pure swimming and (ii) the thrust created by the differential pressure due to confinement.
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