GARLEEK: Adding an extra flavor to ONIOM

Jaime Rodríguez Guerra Pedregal; Ignacio Funes-Ardoiz; Giuseppe Sciortino; José Emilio Sánchez-Aparicio; Gregori Ujaque; Agustí Lledós; Jean Didie Maréchal; Feliu Maseras

doi:10.1002/jcc.25612

GARLEEK: Adding an extra flavor to ONIOM

Jaime Rodríguez Guerra Pedregal, Ignacio Funes-Ardoiz, Giuseppe Sciortino, José Emilio Sánchez-Aparicio, Gregori Ujaque, Agustí Lledós, Jean Didie Maréchal, Feliu Maseras

Research output: Contribution to journal › Article › Research

6 Citations (Scopus)

Abstract

The ONIOM method, developed in the group of Keiji Morokuma, is one of the most successful examples of quantum mechanics/molecular mechanics (QM/MM) treatments, and of multilayer methods in general. Its implementation in the Gaussian program package is in particular widely used. This implementation has access to the wide variety of QM methods available in Gaussian, but is limited to only three specific force fields. The current article presents the GARLEEK interface, which expands the availability of molecular mechanics methods to the wide variety of force fields available in MM packages. The focus is in the simple installation and use. Two examples of the performance of the interface with selected systems are provided. GARLEEK is MIT-licensed and freely available at https://github.com/insilichem/garleek. (c) 2018 Wiley Periodicals, Inc.

Original language	English
Pages (from-to)	381-386
Number of pages	6
Journal	Journal of Computational Chemistry
Volume	40
Issue number	2
DOIs	https://doi.org/10.1002/jcc.25612
Publication status	Published - 15 Jan 2019

Keywords

DFT
force fields
organometallic chemistry
peptides
QM/MM methods

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10.1002/jcc.25612

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title = "GARLEEK: Adding an extra flavor to ONIOM",

abstract = "The ONIOM method, developed in the group of Keiji Morokuma, is one of the most successful examples of quantum mechanics/molecular mechanics (QM/MM) treatments, and of multilayer methods in general. Its implementation in the Gaussian program package is in particular widely used. This implementation has access to the wide variety of QM methods available in Gaussian, but is limited to only three specific force fields. The current article presents the GARLEEK interface, which expands the availability of molecular mechanics methods to the wide variety of force fields available in MM packages. The focus is in the simple installation and use. Two examples of the performance of the interface with selected systems are provided. GARLEEK is MIT-licensed and freely available at https://github.com/insilichem/garleek. (c) 2018 Wiley Periodicals, Inc.",

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year = "2019",

month = jan,

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doi = "10.1002/jcc.25612",

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AU - Pedregal, Jaime Rodríguez Guerra

AU - Funes-Ardoiz, Ignacio

AU - Sciortino, Giuseppe

AU - Sánchez-Aparicio, José Emilio

AU - Ujaque, Gregori

AU - Lledós, Agustí

AU - Maréchal, Jean Didie

AU - Maseras, Feliu

PY - 2019/1/15

Y1 - 2019/1/15

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AB - The ONIOM method, developed in the group of Keiji Morokuma, is one of the most successful examples of quantum mechanics/molecular mechanics (QM/MM) treatments, and of multilayer methods in general. Its implementation in the Gaussian program package is in particular widely used. This implementation has access to the wide variety of QM methods available in Gaussian, but is limited to only three specific force fields. The current article presents the GARLEEK interface, which expands the availability of molecular mechanics methods to the wide variety of force fields available in MM packages. The focus is in the simple installation and use. Two examples of the performance of the interface with selected systems are provided. GARLEEK is MIT-licensed and freely available at https://github.com/insilichem/garleek. (c) 2018 Wiley Periodicals, Inc.

KW - DFT

KW - force fields

KW - organometallic chemistry

KW - peptides

KW - QM/MM methods

UR - http://www.mendeley.com/research/garleek-adding-extra-flavor-oniom

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JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 2

ER -

GARLEEK: Adding an extra flavor to ONIOM

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Keywords

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