Synapse
⌘+K
Synapse
PulseExploreClubsResearchersJournals
Instagram
HomeClubsExplore
September 26, 2025The Journal of Physical Chemistry B

Calculating Free-Energy Differences Using an Average Force: A Tutorial for Adaptive Biasing Force Simulations

View Full Paper
Ask AI
Bookmark
Share

Authors

RTRadu A. TalmazanCentre National de la Recherche ScientifiqueHFHaohao FuNankai UniversityMZMengchen ZhouChinese Academy of Sciences

Discussion

Loading...

Member takes

Implication

This tutorial demonstrates methods for calculating free-energy changes in various systems, highlighting importance-sampling techniques and hydration free energy implications.

Key Points

  • Calculating free-energy changes helps understand molecular interactions, including sodium-chloride ion pairing in water.
  • The hydration free energy of ethanol was estimated using an importance-sampling algorithm, compared to alchemical methods.
  • Alternative collective variables were used to explore the free-energy landscape of peptide folding for deca-alanine.
  • The Ramachandran free-energy surface for N-methyl-N'-acetylalanylamide revealed insights into conformational equilibria.

Cite This Study

Talmazan et al. (2025) studied this question.

synapsesocial.com/papers/68d6cd5bb1249cec298b3278https://doi.org/10.1021/acs.jpcb.5c04333
View Full Paper
Ask AI
Bookmark
Share

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Multiple-Replica Strategies for Free-Energy Calculations in NAMD: Multiple-Walker Adaptive Biasing Force and Walker Selection Rules2014 · 84 citations
  2. 2Zooming across the Free-Energy Landscape: Shaving Barriers, and Flooding Valleys2018 · 160 citations
  3. 3Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method2016 · 180 citations
  4. 4Thermodynamics of Deca-alanine Folding in Water2014 · 58 citations
  5. 5Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD2020 · 75 citations