English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Understanding the behavior of biomolecules such as proteins requiresunderstanding the critical influence of the surrounding fluid (solvent)environment--water with mobile salt ions such as sodium. Unfortunately, formany studies, fully atomistic simulations of biomolecules, surrounded bythousands of water molecules and ions are too computationally slow. Continuumsolvent models based on macroscopic dielectric theory (e.g. the Poissonequation) are popular alternatives, but their simplicity fails to capturewell-known phenomena of functional significance. For example, standard theoriespredict that electrostatic response is symmetric with respect to the sign of anatomic charge, even though response is in fact strongly asymmetric if thecharge is near the biomolecule surface. In this work, we present an asymmetriccontinuum theory that captures the essential physical mechanism--the finitesize of solvent atoms--using a nonlinear boundary condition (NLBC) at thedielectric interface between the biomolecule and solvent. Numericalcalculations using boundary-integral methods demonstrate that the new NLBCmodel reproduces a wide range of results computed by more realistic, andexpensive, all-atom molecular-dynamics (MD) simulations in explicit water. Wediscuss model extensions such as modeling dilute-electrolyte solvents withDebye-Huckel theory (the linearized Poisson-Boltzmann equation) andopportunities for the electromagnetics community to contribute to research inthis important area of molecular nanoscience and engineering.

A Nonlinear Boundary Condition for Continuum Models of Biomolecular Electrostatics