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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25583
|2 doi
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|a pubmed24n0962.xml
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Mitchell, Izaac
|e verfasserin
|4 aut
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| 245 |
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|a Density functional tight binding-based free energy simulations in the DFTB+ program
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 09.09.2019
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|a Date Revised 09.09.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a The timescale problem-in which high barriers on the free energy surface trap molecular dynamics simulations in local energy wells-is a key limitation of current reactive MD simulations based on the density functional tight binding (DFTB) potential. Here, we report a new interface between the DFTB+ software package and the PLUMED library for performing DFTB-based free energy calculations. We demonstrate the performance of this interface for 3 archetypal rare-event chemical reactions, (i) intramolecular proton transfer in malonaldehyde, (ii) bowl inversion in corannulene, and (iii) oxygen diffusion on graphene. Using third-order DFTB in conjunction with metadynamics (with/without multiple walkers) and well-tempered metadynamics, we report here free energies of activation (ΔG‡ ) of 13.1 ± 0.4, 48.2 ± 1.7, and 52.0 ± 6.2 kJ mol-1 , respectively, for these processes. In each case, our DFTB free energy barriers and local minima compare favorably with previous literature results, demonstrating the utility of the DFTB+ - PLUMED interface. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a corannulene
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|a density functional tight binding
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|a graphene oxide
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| 650 |
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4 |
|a metadynamics
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| 650 |
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4 |
|a proton transfer
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|a Aradi, Bálint
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Page, Alister J
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 29 vom: 05. Nov., Seite 2452-2458
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:39
|g year:2018
|g number:29
|g day:05
|g month:11
|g pages:2452-2458
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|u http://dx.doi.org/10.1002/jcc.25583
|3 Volltext
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