ArticleChemical communications (Cambridge, England)2018
Application of Q2MM to predictions in stereoselective synthesis.
Article in Chemical communications (Cambridge, England), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry.Journal of chemical information and modeling · 2026Article
- When theory came first: a review of theoretical chemical predictions ahead of experiments.Pure and applied chemistry. Chimie pure et appliquee · 2025Review
- Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States.The journal of physical chemistry letters · 2024Article
- Conformational Sampling over Transition-Metal-Catalyzed Reaction Pathways: Toward Revealing Atroposelectivity.Organic letters · 2024Article
- PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent.Journal of chemical information and modeling · 2023Article
- On the use of real-world datasets for reaction yield prediction.Chemical science · 2023Article
- Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction.Chemical science · 2022Article
- The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations.Chemical science · 2022Article
- Article
- Reducing Challenges in Organic Synthesis with Stereoselective Hydrogenation and Tandem Catalysis.Journal of the American Chemical Society · 2021Article
- Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Quantum-Guided Molecular Mechanics.The Journal of organic chemistry · 2021Article
- Microsecond timescale MD simulations at the transition state ofChemical science · 2021Article
- Computational Mapping of Dirhodium(II) Catalysts.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Transition State Force Field for the Asymmetric Redox-Relay Heck Reaction.Journal of the American Chemical Society · 2020Article
- Quantitative Structure-Selectivity Relationships in Enantioselective Catalysis: Past, Present, and Future.Chemical reviews · 2020Review
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
Quantum-Guided Molecular Mechanics (Q2MM) can be used to derive transition state force fields (TSFFs) that allow the fast and accurate predictions of stereoselectivity for a wide range of catalytic enantioselective reactions. The basic ideas behind the derivation of TSFFs using Q2MM are discussed and the steps involved in obtaining a TSFF using the Q2MM code, publically available at github.com/q2mm, are shown. The applicability for a range of reactions, including several non-standard applications of Q2MM, is demonstrated. Future developments of the method are also discussed.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.