The temperature-dependent bend and twist elasticities of dsDNA, as well as their couplings, were explored through all-atom molecular dynamics simulations. Three rotational parameters, tilt, roll, and twist, were employed to assess the bend and twist elasticities through their stiffness matrix. Our analysis indicates that the bend and twist stiffnesses decrease as the temperature rises, primarily owing to entropic influences stemming from thermodynamic fluctuations. Furthermore, the couplings between these rotational parameters also exhibit a decline with increasing temperature, although the roll-twist coupling displays greater strength than the tilt-roll and tilt-twist couplings, attributed to its more robust correction component. We elucidated the influence of temperature on bend and twist elasticities based on the comparisons between various models and existing data.
The interaction between macromolecular chains and phospholipid membranes in aqueous solution was investigated using dissipative particle dynamics simulations. Two cases were considered, one in which the macromolecular chains were pulled along parallel to the membrane surfaces and another in which they were pulled vertical to the membrane surfaces. Several parameters, including the radius of gyration, shape factor, particle number, and order parameter, were used to investigate the interaction mechanisms during the dynamics processes by adjusting the pulling force strength of the chains. In both cases, the results showed that the macromolecular chains undergo conformational transitions from a coiled to a rod-like structure. Furthermore, the simulations revealed that the membranes can be damaged and repaired during the dynamic processes. The role of the pulling forces and the adsorption interactions between the chains and membranes differed in the parallel and perpendicular pulling cases. These findings contribute to our understanding of the interaction mechanisms between macromolecules and membranes, and they may have potential applications in biology and medicine.
Mechanical Phenomena , Phospholipids , Macromolecular Substances , Membranes , Molecular Conformation
We developed a physics-informed neural network based on a mixture of Cartesian grid sampling and Latin hypercube sampling to solve forward and backward modified diffusion equations. We optimized the parameters in the neural networks and the mixed data sampling by considering the squeeze boundary condition and the mixture coefficient, respectively. Then, we used a given modified diffusion equation as an example to demonstrate the efficiency of the neural network solver for forward and backward problems. The neural network results were compared with the numerical solutions, and good agreement with high accuracy was observed. This neural network solver can be generalized to other partial differential equations.
