Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2021 Dec 29;7(1):1100–1112. doi: 10.1021/acsomega.1c05679

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© 2021 The Authors. Published by American Chemical Society

Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).

PMC Copyright notice

Simulation workflow for determination of translocation frequency and free-energy surface (FES) profiles. (A) Translocation rate and permeability: (1) perform unbiased MD simulations to obtain the translocation frequency, k (s^–1), (2) determine the steady-state translocation frequency, and (3) estimate the permeability P (cm s^–1) from P = k/(2N_AAC), where A is the area of the cell membrane, C is the solute concentration, and N_A is Avogadro’s constant. (B) FES profiles: (1) calculate the spatial probability distribution for the solute along the z-direction and (2) reweigh the probability distribution to obtain the FES profile.