Highlights of (bio-)chemical tools and visualization software for computational science

David Dubbeldam; Jocelyne Vreede; Thijs JH Vlugt; Sofia Calero

doi:10.1016/j.coche.2019.02.001

Highlights of (bio-)chemical tools and visualization software for computational science

David Dubbeldam, Jocelyne Vreede, Thijs JH Vlugt, Sofia Calero

Engineering Thermodynamics

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

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Abstract

Computational chemistry uses computer simulation to assist in solving chemical problems. Typical workflows of computational chemists include the use of dozens of utilities. 3D modeling programs are powerful tools that help researchers visualize their work and create illustrative graphics. In this review, we describe and highlight tools and visualization packages that are commonly used in the field of (bio-)chemistry and material science.

Original language	English
Pages (from-to)	1-13
Journal	Current Opinion in Chemical Engineering
Volume	23
DOIs	https://doi.org/10.1016/j.coche.2019.02.001
Publication status	Published - 2019

Bibliographical note

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10.1016/j.coche.2019.02.001

paperAccepted author manuscript, 3.22 MBLicence: CC BY-NC-ND

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abstract = "Computational chemistry uses computer simulation to assist in solving chemical problems. Typical workflows of computational chemists include the use of dozens of utilities. 3D modeling programs are powerful tools that help researchers visualize their work and create illustrative graphics. In this review, we describe and highlight tools and visualization packages that are commonly used in the field of (bio-)chemistry and material science.",

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AU - Vreede, Jocelyne

AU - Vlugt, Thijs JH

AU - Calero, Sofia

N1 - Accepted Author Manuscript

PY - 2019

Y1 - 2019

N2 - Computational chemistry uses computer simulation to assist in solving chemical problems. Typical workflows of computational chemists include the use of dozens of utilities. 3D modeling programs are powerful tools that help researchers visualize their work and create illustrative graphics. In this review, we describe and highlight tools and visualization packages that are commonly used in the field of (bio-)chemistry and material science.

AB - Computational chemistry uses computer simulation to assist in solving chemical problems. Typical workflows of computational chemists include the use of dozens of utilities. 3D modeling programs are powerful tools that help researchers visualize their work and create illustrative graphics. In this review, we describe and highlight tools and visualization packages that are commonly used in the field of (bio-)chemistry and material science.

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U2 - 10.1016/j.coche.2019.02.001

DO - 10.1016/j.coche.2019.02.001

M3 - Review article

AN - SCOPUS:85062151347

SN - 2211-3398

VL - 23

SP - 1

EP - 13

JO - Current Opinion in Chemical Engineering

JF - Current Opinion in Chemical Engineering

ER -

Highlights of (bio-)chemical tools and visualization software for computational science

Abstract

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