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Piccini G, Mendels D, Parrinello M. Metadynamics with Discriminants: A Tool for Understanding Chemistry. J Chem Theory Comput. 2018;14(10):5040-5044doi: 10.1021/acs.jctc.8b00634.
Piccini, G., Mendels, D., & Parrinello, M. (2018). Metadynamics with Discriminants: A Tool for Understanding Chemistry. Journal of chemical theory and computation, 14(10), 5040-5044. https://doi.org/10.1021/acs.jctc.8b00634
Piccini, GiovanniMaria, et al. "Metadynamics with Discriminants: A Tool for Understanding Chemistry." Journal of chemical theory and computation vol. 14,10 (2018): 5040-5044. doi: https://doi.org/10.1021/acs.jctc.8b00634
Piccini G, Mendels D, Parrinello M. Metadynamics with Discriminants: A Tool for Understanding Chemistry. J Chem Theory Comput. 2018 Oct 09;14(10):5040-5044. doi: 10.1021/acs.jctc.8b00634. Epub 2018 Sep 26. PMID: 30222350.
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J Chem Theory Comput. 2018 Oct 09;14(10):5040-5044. doi: 10.1021/acs.jctc.8b00634. Epub 2018 Sep 26.

Metadynamics with Discriminants: A Tool for Understanding Chemistry.

Journal of chemical theory and computation

GiovanniMaria Piccini, Dan Mendels, Michele Parrinello

Affiliations

  1. Department of Chemistry and Applied Biosciences , ETH Zurich, c/o USI Campus , Via Giuseppe Buffi 13 , CH-6900 Lugano , Ticino , Switzerland.
  2. Facoltá di Informatica, Instituto di Scienze Computationali , Universit'a della Svizzera italiana (USI) , Via Giuseppe Buffi 13 , CH-6900 , Lugano , Ticino , Switzerland.

PMID: 30222350 DOI: 10.1021/acs.jctc.8b00634

Abstract

We introduce an extension of a recently published method [ Mendels et al. J. Phys. Chem. Lett. 2018 , 9 , 2776 - 2781 ] to obtain low-dimensional collective variables for studying multiple states free energy processes in chemical reactions. The only information needed is a collection of simple statistics of the equilibrium properties of the reactants and product states. No information on the reaction mechanism has to be given. The method allows studying a large variety of chemical reactivity problems including multiple reaction pathways, isomerization, and stereo- and regiospecificity. We applied the method to two fundamental organic chemical reactions. First we study the S

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