Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

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Standard

Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method. / Christensen, Anders Steen; Svendsen, Casper Steinmann; Fedorov, Dmitri G; Jensen, Jan Halborg.

I: PloS one, Bind 9, Nr. 2, e88800, 2014.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Christensen, AS, Svendsen, CS, Fedorov, DG & Jensen, JH 2014, 'Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method', PloS one, bind 9, nr. 2, e88800. https://doi.org/10.1371/journal.pone.0088800

APA

Christensen, A. S., Svendsen, C. S., Fedorov, D. G., & Jensen, J. H. (2014). Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method. PloS one, 9(2), [e88800]. https://doi.org/10.1371/journal.pone.0088800

Vancouver

Christensen AS, Svendsen CS, Fedorov DG, Jensen JH. Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method. PloS one. 2014;9(2). e88800. https://doi.org/10.1371/journal.pone.0088800

Author

Christensen, Anders Steen ; Svendsen, Casper Steinmann ; Fedorov, Dmitri G ; Jensen, Jan Halborg. / Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method. I: PloS one. 2014 ; Bind 9, Nr. 2.

Bibtex

@article{6dcff38e7b7c40a8b95bf49f22791652,
title = "Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method",
abstract = "The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.",
keywords = "Models, Molecular, Protein Multimerization, Protein Structure, Quaternary, Protein Structure, Tertiary, Proteins, Quantum Theory, Thermodynamics",
author = "Christensen, {Anders Steen} and Svendsen, {Casper Steinmann} and Fedorov, {Dmitri G} and Jensen, {Jan Halborg}",
note = "OA",
year = "2014",
doi = "10.1371/journal.pone.0088800",
language = "English",
volume = "9",
journal = "PLoS ONE",
issn = "1932-6203",
publisher = "Public Library of Science",
number = "2",

}

RIS

TY - JOUR

T1 - Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

AU - Christensen, Anders Steen

AU - Svendsen, Casper Steinmann

AU - Fedorov, Dmitri G

AU - Jensen, Jan Halborg

N1 - OA

PY - 2014

Y1 - 2014

N2 - The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.

AB - The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.

KW - Models, Molecular

KW - Protein Multimerization

KW - Protein Structure, Quaternary

KW - Protein Structure, Tertiary

KW - Proteins

KW - Quantum Theory

KW - Thermodynamics

U2 - 10.1371/journal.pone.0088800

DO - 10.1371/journal.pone.0088800

M3 - Journal article

C2 - 24558430

VL - 9

JO - PLoS ONE

JF - PLoS ONE

SN - 1932-6203

IS - 2

M1 - e88800

ER -

ID: 131121789