Indolocarbazoles Conformational Features and Implication in Design of New Bioactive Compounds

Role of Unimers to Polymersomes Transition in Pluronic Blends for Controlled and Designated Drug Conveyance

“…Basically, CG-MD models group atoms with similar physicochemical characteristics in one interaction center, so-called beads, thereby decreasing the computational demand. The CG-MD simulations developed in this work were performed with the GROMACS 2023 package integrating Newton’s equation of motion throughout the leapfrog algorithm with a 20 fs time step. − The bonded energy contributions for the total potential energy entailed bond stretching and angle bending, constrained by the LINear Constraint Solver (LINCS) . Nonbonded interactions were calculated with the Verlet cutoff scheme (potential-shift-Verlet modifiers) with a 1.2 nm cutoff and included the Lennard-Jones (LJ) potential and Coulomb interactions.…”

“…The temperature and pressure were set using a velocity-rescaling thermostat and Parrinello–Rahman barostat, respectively. Simulation boxes, with periodic boundary conditions, were considered in all directions and built with Packmol. − …”