Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane
The determination of potentials of mean force for solute insertion in a lipid membrane by means of all-atom molecular dynamics simulations is often hampered by sampling issues. Recently, a multiscale method has been proposed to leverage the conformational ensemble of a lower-resolution model as starting point for higher resolution simulations. In this work, we analyze the efficiency of this method by comparing its predictions for propanol insertion into a lipid membrane against conventional atomistic umbrella sampling simulation results. The multiscale approach is confirmed to provide accurate results with a gain of one order of magnitude in computational time. We then investigate the role of the coarse-grained representation. We find that the accuracy of the results is tightly connected to the presence of a good configurational overlap between the coarse-grained and atomistic models—a general requirement when developing multiscale simulation methods.
The efficiency of this multiscale method is analyzed by comparing its predictions for propanol insertion into a lipid membrane against conventional atomistic umbrella sampling simulation results, and the accuracy of the results is tightly connected to the presence of a good configuration overlap between the coarse-grained and atomistic models.
@article{Menichetti_2018, title={Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane}, volume={498}, ISSN={0006-291X}, url={http://dx.doi.org/10.1016/j.bbrc.2017.08.095}, DOI={10.1016/j.bbrc.2017.08.095}, number={2}, journal={Biochemical and Biophysical Research Communications}, publisher={Elsevier BV}, author={Menichetti, Roberto and Kremer, Kurt and Bereau, Tristan}, year={2018}, month=mar, pages={282–287} }
