Charge, hydrophobicity, and confined water: putting past simulations into a simple theoretical framework.
Water permeates all life, and mediates forces that are essential to the process of macromolecular self-assembly. Predicting these forces in a given biological context is challenging, since water organizes itself differently next to charged and hydrophobic surfaces, both of which are typically at play on the nanoscale in vivo. In this work, we present a simple statistical mechanical model for the forces water mediates between different confining surfaces, and demonstrate that the model qualitatively unifies a wide range of phenomena known in the simulation literature, including several cases of protein folding under confinement.
England
Jeremy L
JL
Department of Physics, Stanford University, Stanford, CA 94305, USA. jengland@princeton.edu
Pande
Vijay S
VS
D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties; D014867:Water / Q000032:analysis* / Q000737:chemistry
D011506:Proteins; D014867:Water
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