Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupled in Periodic Box with Water

Background: This study is one of the dynamics molecular docking that presents the interactions between a molecular model of the mixture of humic acid structure and 18 aristolochic acids structures, from PubChem database in a water box that simulates the environment reactions. Objective: The major objective was to identify what happens in this procedure(LD/MM+) with the coupled species. Method: LD/MM+ SIMULATION ( Langevin dynamics simulation) Results: The R-Squared statistic indicates that the model as fitted by MLR , explains 90.9437% of the variability in Volume. Conclusion: The interactions of these acids, the types of forces, and the way that these molecules can get closer to each other, in terms of total energy density, while identifying the specificities vis-à-vis of wateraromaticity or water-reactivity behaviors.

Effects of active crowder size and activity-crowding coupling on polymer translocation

Polymer translocation in complex environments is crucially important to many biological processes in life. In the present work, we adopted two-dimensional Langevin dynamics simulation to study the forced and unbiased...

Anomalous diffusion of active Brownian particles cross-linked to a networked polymer: Langevin dynamics simulation and theory

We investigate the anomalous diffusion of active Brownian particles interacting with a viscoelastic polymer network. The active particles have a non-Markovian Gaussian motion, with the negative correlation stronger with larger self-propulsions.

Rod-assisted heterogeneous nucleation in active suspensions

Rod-assisted heterogeneous nucleation of a suspension of active Brownian particles is studied, using two-dimensional overdamped Langevin dynamics simulation.