%ADuster, Adam [Chemistry Department University of Colorado Denver Denver CO USA]%ADuster, Adam [Chemistry Department; University of Colorado Denver; Denver CO USA]%AWang, Chun‐Hung [Chemistry Department University of Colorado Denver Denver CO USA]%AWang, Chun-Hung [Chemistry Department; University of Colorado Denver; Denver CO USA]%AGarza, Christina [Chemistry Department University of Colorado Denver Denver CO USA]%AGarza, Christina [Chemistry Department; University of Colorado Denver; Denver CO USA]%AMiller, Danielle [Chemistry Department; University of Colorado Denver; Denver CO USA]%AMiller, Danielle [Chemistry Department University of Colorado Denver Denver CO USA]%ALin, Hai [Chemistry Department University of Colorado Denver Denver CO USA]%ALin, Hai [Chemistry Department; University of Colorado Denver; Denver CO USA]%BJournal Name: WIREs Computational Molecular Science; Journal Volume: 7; Journal Issue: 5; Related Information: CHORUS Timestamp: 2023-08-28 00:34:36 %D2017%IWiley Blackwell (John Wiley & Sons) %JJournal Name: WIREs Computational Molecular Science; Journal Volume: 7; Journal Issue: 5; Related Information: CHORUS Timestamp: 2023-08-28 00:34:36 %K %MOSTI ID: 10034822 %PMedium: X %TAdaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here? %X

Adaptive quantum‐mechanics/molecular‐mechanics (QM/MM) methods feature on‐the‐fly reclassification of atoms asQMorMMduring a molecular dynamics (MD) simulation, allowing the location and contents of theQMsubsystem to be dynamically updated as needed. Such flexibility is a distinct advantage over conventionalQM/MM, where a ‘static’ boundary is retained between theQMandMMsubsystems. The ‘dynamic’ boundary in adaptiveQM/MMallows a finite‐sizeQMto sustain simulations with an arbitrary length of time. To ensure smooth transitions betweenQMandMM, the energy or forces are interpolated. Special treatments are applied so that artifacts are eliminated or minimized. Recent developments have shed light on the relationship between the adaptive algorithms that describe Hamiltonian and non‐Hamiltonian systems. Originally developed to model an ion solvated in bulk solvent, adaptiveQM/MMhas been enhanced in many aspects, including the treatment of molecular fragments in macromolecules, monitoring molecules entering/leaving binding sites, and tracking proton transfer via the Grotthuss mechanism. Because the size of theQMregion can be set as small as possible in adaptiveQM/MM, the computational costs can be kept low. SmallQMsubsystems also facilitate the utilization of high‐levelQMtheory and long simulation time, which can potentially lead to new insights.WIREs Comput Mol Sci2017, 7:e1310. doi: 10.1002/wcms.1310

This article is categorized under:

Electronic Structure Theory > Combined QM/MM Methods

Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods

Software > Molecular Modeling

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