A Variant on the CREST iMTD Algorithm for Non-Covalent Clusters of Flexible Molecules

16 May 2024, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Conformational ensemble generation and the search for the global minimum conformation are important problems in computational chemistry. In this work, a variant on the Conformer-Rotamer Ensemble Sampling Tool (CREST) iterative metadynamics (iMTD) algorithm designed for determining structural ensembles and energetics of non-covalent clusters of flexible molecules is presented. We term this new algorithm a Low-Energy Diversity-Enhanced variant on CREST, or LEDE-CREST. As with CREST, the energies are evaluated using the semiempirical GFN2-xTB extended tight binding approach. The utility of the algorithm is highlighted by generating ensembles for a variety of non-covalent clusters of flexible or rigid monomers using both CREST and LEDE-CREST

Keywords

Non-covalent Interactions
CREST
Algorithm
Conformational Ensemble
Conformational Search
Semi-empirical
Complex

Supplementary materials

Title
Description
Actions
Title
A sample metadynamics trajectory from CREST
Description
This sample metadynamics trajectory illustrates how the too-energetic biasing in CREST prevents the proper exploration of low-energy conformer space for clusters composed of flexible monomers with directed interactions.
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Title
Starting structures
Description
xyz coordinates for the starting structure for each complex tested
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Best Structures
Description
xyz coordinates for the lowest-energy structure found by each method for each complex tested
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Supplementary weblinks

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