Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force.

ABSTRACT: Small solutes have been shown to alter the lateral organization of cell membranes and reconstituted phospholipid bilayers; however, the mechanisms by which these changes happen are still largely unknown. Traditionally, both experiment and simulation studies have been restricted to testing only a few compounds at a time, failing to identify general molecular descriptors or chemical properties that would allow extrapolating beyond the subset of considered solutes. In this work, we probe the competing energetics of inserting a solute in different membrane environments by means of the potential of mean force. We show that these calculations can be used as a computationally efficient proxy to establish whether a solute will stabilize or destabilize domain phase separation. Combined with umbrell

SUBMITTER: Centi A 

PROVIDER: S-EPMC7091563 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature