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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Free energy difference calculations based on atomistic simulations generallyimprove in accuracy when sampling from a sequence of intermediate equilibriumthermodynamic states that bridge the configuration space between two states ofinterest. For reasons of efficiency, usually the same samples are used tocalculate the step-wise difference of such an intermediate to both adjacentintermediates. However, this procedure violates the assumption of uncorrelatedestimates that is necessary to derive both the optimal sequence of intermediatestates and the widely used Bennett acceptance ratio (BAR) estimator. In thiswork, via a variational approach, we derive the sequence of intermediate statesand the corresponding estimator with minimal mean squared error that accountfor these correlations and assess its accuracy.

Variationally Derived Intermediates for Correlated Free Energy Estimates between Intermediate States