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 (Corresponding author)
, Jocelyne Vreede
, Thijs JH Vlugt
, Sofia Calero

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

12 Citations (Scopus)

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
Number of pages	13
Journal	Current Opinion in Chemical Engineering
Volume	23
DOIs	https://doi.org/10.1016/j.coche.2019.02.001
Publication status	Published - Mar 2019
Externally published	Yes

Funding

This work was supported by the European Research Council through an ERC Starting Grant ( ERC2011-StG-279520-RASPA ). TJHV acknowledges NWO-CW for a VICI grant.

Access to Document

10.1016/j.coche.2019.02.001

Cite this

@article{c0b318e8db934662be1cae30cf84bcd7,

title = "Highlights of (bio-)chemical tools and visualization software for computational science",

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.",

author = "David Dubbeldam and Jocelyne Vreede and Vlugt, \{Thijs JH\} and Sofia Calero",

year = "2019",

month = mar,

doi = "10.1016/j.coche.2019.02.001",

language = "English",

volume = "23",

pages = "1--13",

journal = "Current Opinion in Chemical Engineering",

issn = "2211-3398",

publisher = "Elsevier",

}

TY - JOUR

T1 - Highlights of (bio-)chemical tools and visualization software for computational science

AU - Dubbeldam, David

AU - Vreede, Jocelyne

AU - Vlugt, Thijs JH

AU - Calero, Sofia

PY - 2019/3

Y1 - 2019/3

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.

UR - https://www.scopus.com/pages/publications/85062151347

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

Funding

Access to Document

Other files and links

Fingerprint

Cite this