What question did this study set out to answer?

This research aims to determine the effectiveness of classical versus multiscale QM/MM simulations in capturing stereoelectronic effects in atropisomerism.

March 26, 2026The Journal of Chemical PhysicsOpen Access

How well do classical and multiscale QM/MM molecular dynamics simulations capture stereoelectronic effects? A comparative study on atropisomerism

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Authors

DPDomen PregeljcETH Zurich SRSereina RinikerBoard of the Swiss Federal Institutes of Technology

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Implication

This comparative study assesses stereoelectronic effects in atropisomerism, suggesting necessary computational approaches for modeling.

Key Points

This research aims to determine the effectiveness of classical versus multiscale QM/MM simulations in capturing stereoelectronic effects in atropisomerism.
Conducted molecular dynamics simulations using classical mechanics (MM) and multiscale QM/MM approaches.
Calculated free-energy differences among various conformational states of molecular balances.
Performed detailed geometric characterization and force-field investigations.
Obtained significantly different free-energy profiles when comparing classical and QM/MM methods.
Identified limitations in classical approximations for modeling stereoelectronic effects.
Achieved free-energy differences within chemical accuracy for all computational methods considered.

Cite This Study

Pregeljc et al. (2026) studied this question.

synapsesocial.com/papers/69c4cd49fdc3bde448919685 https://doi.org/10.1063/5.0321734

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How well do classical and multiscale QM/MM molecular dynamics simulations capture stereoelectronic effects? A comparative study on atropisomerism

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Implication

Key Points

Cite This Study

How well do classical and multiscale QM/MM molecular dynamics simulations capture stereoelectronic effects? A comparative study on atropisomerism

Discussion

Member takes

Implication

Key Points

Cite This Study

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