Open-source molecular modeling software in chemical engineering

Peter T. Cummings; Justin B. Gilmer

doi:10.1016/j.coche.2019.03.008

Open-source molecular modeling software in chemical engineering

Peter T. Cummings^*, Justin B. Gilmer

^*Corresponding author for this work

Research output: Contribution to journal › Review article › peer-review

10 Citations (Scopus)

Abstract

The molecular modeling community within chemical engineering has been rapidly growing for several decades. This was recognized formally by the American Institute of Chemical Engineers in 2000 with the establishment of a new programming group, the Computational and Molecular Science and Engineering Forum (CoMSeF). Many researchers in this community have embraced the principles of open source software, and have made significant contributions to the portfolio of open-source software available for use by the entire scientific and engineering community. In this article, we briefly review the concepts of molecular modeling and open-source software, and provide an overview of some of these contributions from the chemical engineering community. Additional information is provided in an extensive supplementary information (SI) addendum.

Original language	English
Pages (from-to)	99-105
Number of pages	7
Journal	Current Opinion in Chemical Engineering
Volume	23
DOIs	https://doi.org/10.1016/j.coche.2019.03.008
Publication status	Published - Mar 2019

ASJC Scopus subject areas

General Energy

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10.1016/j.coche.2019.03.008

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abstract = "The molecular modeling community within chemical engineering has been rapidly growing for several decades. This was recognized formally by the American Institute of Chemical Engineers in 2000 with the establishment of a new programming group, the Computational and Molecular Science and Engineering Forum (CoMSeF). Many researchers in this community have embraced the principles of open source software, and have made significant contributions to the portfolio of open-source software available for use by the entire scientific and engineering community. In this article, we briefly review the concepts of molecular modeling and open-source software, and provide an overview of some of these contributions from the chemical engineering community. Additional information is provided in an extensive supplementary information (SI) addendum.",

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AU - Cummings, Peter T.

AU - Gilmer, Justin B.

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AB - The molecular modeling community within chemical engineering has been rapidly growing for several decades. This was recognized formally by the American Institute of Chemical Engineers in 2000 with the establishment of a new programming group, the Computational and Molecular Science and Engineering Forum (CoMSeF). Many researchers in this community have embraced the principles of open source software, and have made significant contributions to the portfolio of open-source software available for use by the entire scientific and engineering community. In this article, we briefly review the concepts of molecular modeling and open-source software, and provide an overview of some of these contributions from the chemical engineering community. Additional information is provided in an extensive supplementary information (SI) addendum.

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U2 - 10.1016/j.coche.2019.03.008

DO - 10.1016/j.coche.2019.03.008

M3 - Review article

AN - SCOPUS:85064654790

SN - 2211-3398

VL - 23

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EP - 105

JO - Current Opinion in Chemical Engineering

JF - Current Opinion in Chemical Engineering

ER -

Open-source molecular modeling software in chemical engineering

Abstract

ASJC Scopus subject areas

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