Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations

Molecular Simulations of Thermodynamic Properties for the Systemα‐Cyclodextrin/Alcohol in Aqueous Solution

“…As a result such calculations have seen a tremendous progress over the last decades and standards are beginning to evolve that allow for reproduction of published results and reduce the barriers to perform such calculations routinely [22 -24]. However, partitioning is not only relevant between homogeneous phases but also between a bulk phase and a heterogeneous phase such as a membrane [25], a micelle [26], a stationary phase in liquid chromatography [27], or a larger biomolecule such as a protein [28]. Therefore, a similar active area of research is the prediction of binding affinities for biomolecular complexes from molecular dynamics simulations due to the expected impact such calculations will have in early stage drug discovery.…”

Molecular Dynamics Simulations to Study Drug Delivery Systems

“…However, it is argued that in simulations, periodic boundary conditions limit the bilayer undulations that impact the interpretation of the surface tension. In this way, full relaxation of the simulation box (NPT ensemble) is the most used for these kinds of systems [7,[10][11][12][13]].…”

“…Is in this last approach where we will emphasis in this section due to the amount of work present in the literature [7,[38][39][40][41][42][43] and the direct connection with experimental model bilayers.…”

“…In this sense, techniques that access the molecular level, such as molecular dynamics (MD) and Monte Carlo simulations, are very powerful tools to understand biomolecular processes [6,7]. In particular, classical MD simulations could help in the development/improvement of drug delivery systems.…”

COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

“…Molecular dynamics (MD) simulations are widely used and considered as predictive to study micellar and biomembrane systems. [12][13][14][15] On the one hand, they operate mechanistically on an atomistic scale. On the other hand they are computationally demanding and, thus, they have not found extensive use in microemulsion modelling.…”