English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  Small-sample limit of the Bennett acceptance ratio method and the variationally derived intermediates.

Reinhardt, M., & Grubmüller, H. (2021). Small-sample limit of the Bennett acceptance ratio method and the variationally derived intermediates. Physical Review E, 104(5): 054133. doi:10.1103/PhysRevE.104.054133.

Item is

Files

show Files
hide Files
:
3395712.pdf (Publisher version), 2MB
Name:
3395712.pdf
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-

Locators

show

Creators

show
hide
 Creators:
Reinhardt, M.1, Author           
Grubmüller, H.1, Author           
Affiliations:
1Department of Theoretical and Computational Biophysics, MPI for Biophysical Chemistry, Max Planck Society, ou_578631              

Content

show
hide
Free keywords: -
 Abstract: Free energy calculations based on atomistic Hamiltonians provide microscopic insight into the thermodynamic
driving forces of biophysical or condensed matter systems. Many approaches use intermediate Hamiltonians
interpolating between the two states for which the free energy difference is calculated. The Bennett acceptance
ratio (BAR) and variationally derived intermediates (VI) methods are optimal estimator and intermediate states in
that the mean-squared error of free energy calculations based on independent sampling is minimized. However,
BAR and VI have been derived based on several approximations that do not hold for very few sample points.
Analyzing one-dimensional test systems, we show that in such cases BAR and VI are suboptimal and that
established uncertainty estimates are inaccurate. Whereas for VI to become optimal, less than seven samples
per state suffice in all cases; for BAR the required number increases unboundedly with decreasing configuration
space densities overlap of the end states. We show that for BAR, the required number of samples is related
to the overlap through an inverse power law. Because this relation seems to hold universally and almost
independent of other system properties, these findings can guide the proper choice of estimators for free energy
calculations.

Details

show
hide
Language(s): eng - English
 Dates: 2021-11-242021-11
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevE.104.054133
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : -
Grant ID : -
Funding program : -
Funding organization : -

Source 1

show
hide
Title: Physical Review E
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: 8 Volume / Issue: 104 (5) Sequence Number: 054133 Start / End Page: - Identifier: ISSN: 1539-3755