ArticleThe journal of physical chemistry. B2026
Accelerating Quantum Mechanical/Molecular Mechanical (QM/MM) Simulations with Stochastic Iso-Kinetic Nosé-Hoover Multiple Time Step Integrator in CHARMM.
Article in The journal of physical chemistry. B, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Accurate and Time-Efficient Condensed-Phase Free Energy Simulations with Reaction Specific Δ-Machine Learning Potentials in CHARMM.Journal of chemical theory and computation · 2026Article
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Authors and funding
2 authors.
Funding
Abstract
The high computational cost of ab initio quantum mechanical/molecular mechanical (ai-QM/MM) simulations has long been a major barrier to their widespread use in large-scale modeling of enzyme mechanisms. To overcome this limitation, we present an accelerated ai-QM/MM simulation method that combines a stochastic iso-kinetic Nosé-Hoover chain (SIN(R)) thermostat with a multiple time step (MTS) integration scheme, implemented in CHARMM. This approach reduces the number of costly ai-QM/MM calculations by applying periodic corrections at the target ai-QM/MM level of theory, while the SIN(R) thermostat minimizes resonance artifacts associated with large outer time steps. Initial tests on the S
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Registered trials
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