ArticleJournal of chemical theory and computation2026
Efficient QM/MM Modeling of Enzymatic Reactions Combining PathCV with OPES.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations combined with enhanced sampling are powerful tools for studying enzymatic reaction mechanisms, but their application remains limited by the short time scales accessible at the QM/MM level and by the difficulty of defining efficient collective variables. Here, we present a practical protocol that combines a path collective variable (PathCV) with the exploratory variant of on-the-fly probability-enhanced sampling (OPES
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