Enhanced Sampling Simulation Reveals How Solvent Influences Chirogenesis of the Intra-Molecular Diels-Alder Reaction.
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DOI: 10.1021/acs.jctc.2c00233
Abstract: The timescale involved in chemical reactions is quite often beyond that of normal molecular dynamics simulations. Here, we combine metadynamics with selective integrated tempering sampling to simulate an intra-molecular Diels-Alder reaction in explicit solvents. Based… read more here.
Keywords: molecular diels; reaction; intra molecular; diels alder ... See more keywords