Comprehensive Support for Chemistry Computations in PL-Grid Infrastructure

Li+–Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model

“…In the next step, from the recorded MD trajectories we extracted geometries of solutes solvated in the increasing number of HG molecules or IL ion pairs. The Trajectory Sculptor tool 60 was applied to extract from each frame the central solute and the nearest solvent molecules or ions. Obtained structures were used in subsequent energy calculations (QC-or FF-based).…”

Explicit Solvent Modeling of Solvatochromic Probes in Ionic Liquids: Implications of Solvation Shell Structure

“…Recorded frames of the MD trajectories were used to extract structures of dye molecule with the N closest solvating ions of the ionic liquid. The Trajectory Sculptor tool 45 was used for this purpose. Selected geometries of solvated dye were then supplied as input structures to Gaussian 09 calculations of vertical transition energies using random phase approximation of the time dependent density functional theory.…”