ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS OF THERMALLY RESPONSIVE POLYMERIC DRUG CARRIERS

Abstract

Atomistic molecular dynamics simulations of four water models, the SPC, TIP3P, TIP4P and TlP5P were performed using the GROMACS software package. All simulations were carried out in the isothermal-isobaric (NPT) ensemble at 1 bar pressure and varying temperatures, using approximately 4147 water molecules for SPC and TIP3P. 4126 water molecules for TIP4P and 4090 water molecules for TP5P in a cubic simulation cell furnished with periodic boundary conditions at different temperatures 277 K. 280 K. 298 K. 320 K, 335 K, 350 K and 370 K. Nanosecond trajectories were calculated with all water models for high statistical accuracy. The characteristic self-diffusion coefficients D. radial distribution functions. goji, and gill,, density and hydrogen bonds per molecule for all four water models were determined and we compare the calculated density for all four water models with the experimental data.