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  A microiterative intrinsic reaction coordinate method for large QM/MM systems

Polyak, I., Boulanger, E., Sen, K., & Thiel, W. (2013). A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics, 15(34), 14188-14195. doi:10.1039/C3CP51669E.

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 Creators:
Polyak, Iakov1, Author           
Boulanger, Eliot1, Author           
Sen, Kakali1, Author           
Thiel, Walter1, Author           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Abstract: Intrinsic reaction coordinate (IRC) computations are a valuable tool in theoretical studies of chemical reactions, but they can usually not be applied in their current form to handle large systems commonly described by quantum mechanics/molecular mechanics (QM/MM) methods. We report on a development that tackles this problem by using a strategy analogous to microiterative transition state optimization. In this approach, the IRC equations only govern the motion of a core region that contains at least the atoms directly involved in the reaction, while the remaining degrees of freedom are relaxed after each IRC step. This strategy can be used together with any existing IRC procedure. The present implementation covers the stabilized Euler, local quadratic approximation, and Hessian predictor–corrector algorithms for IRC calculations. As proof of principle, we perform tests at the QM level on small gas-phase systems and validate the results by comparisons with standard IRC procedures. The broad applicability of the method is demonstrated by IRC computations for two enzymatic reactions using standard QM/MM setups.

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Language(s): eng - English
 Dates: 2013-04-182013-05-302013-05-312013-09-14
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C3CP51669E
 Degree: -

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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Publ. Info: Cambridge [England] : Royal Society of Chemistry
Pages: - Volume / Issue: 15 (34) Sequence Number: - Start / End Page: 14188 - 14195 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1