BIOVIA COSMOplex Cocrystals > Dassault Systemes

Fast, Accurate Inhomogeneous System Prediction

BIOVIA COSMOplex is a unique methodology extending COSMO-RS far into the regime of inhomogeneous systems, providing access to a series of physical-chemical properties. By this approach, COSMOplex yields results usually generated by molecular dynamics (MD), but at virtually no cost. COSMOplex is based on the COSMO-RS theory that derives the thermophysical behavior of liquids from quantum mechanical DFT calculations.

Key Features

  • Complete self-consistent assembly of molecules without external input
  • Distributions of neutral and ionic species
  • Interfaces and surfaces, e.g., interfacial and surface tension (IFT)
  • Critical micelle concentrations (CMC)
  • Microemulsions, e.g., fish points, equivalent alkyl carbon numbers (EACN)
  • Biomembranes as input for BIOVIA COSMOperm module: partition coefficients log P(membrane:water) and pH-dependent biomembrane permeability

Micelles

  • Critical micelle concentrations can be calculated for pure surfactant compounds, with a good agreement with the experiment, and even mixtures of them.
  • By combining the chemical potential from COSMO-RS with atomic pressures, the surfactant molecules distribute in the simulation box until equilibrium is reached in a given geometry, e.g., spherical or cylindrical.
COSMOplex > Dassault Systemes

Interfaces and Surfaces

Due to its ability to simulate inhomogeneous systems, COSMOplex can also predict the concentration profile at a liquid-liquid or gas-liquid interface and even the average orientation of the molecules. The internal pressure profile at the interface directly corresponds to the interfacial energy. By applying an additional correlation function, the interfacial tension between two liquid mixtures can thus be predicted in a straight-forward manner. The liquids can be complex and even contain surfactants.

Microemulsions

  • Surfactant containing systems such as microemulsions can be handled with BIOVIA COSMOplex. For example, the self-consistent formation of oil, surfactant and water phases in a microemulsion system as simulated with COSMOplex. The method can calculate cross-sectional areas, and even complex fish point diagrams.
  • Systematic calculation of a large number of positions, orientations and conformers results in a probability distribution and hence a free energy profile for the microemulsion components.

Biomembranes

  • BIOVIA COSMOplex can generate virtual biomembrane structures, e.g., composed of phospholipids. By combining the chemical potential from COSMO-RS with atomic pressures, the phospholipid molecules distribute in the simulation box until reaching equilibrium. The BIOVIA COSMOperm module can predict properties of solutes in these biomembranes, e.g., diffusion constants, free energies and partitioning coefficients.

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