Challenges in computational studies of enzyme structure, function and dynamics
Carvalho, Alexandra T P ; Barrozo, Alexandre ; Doron, Dvir ; Kilshtain, Alexandra Vardi ; Major, Dan Thomas and Kamerlin, Shina Caroline Lynn LU
(2014)
In Journal of Molecular Graphics and Modelling
54.
p.62-79
- Abstract
In this review we give an overview of the field of Computational enzymology. We start by describing the birth of the field, with emphasis on the work of the 2013 chemistry Nobel Laureates. We then present key features of the state-of-the-art in the field, showing what theory, accompanied by experiments, has taught us so far about enzymes. We also briefly describe computational methods, such as quantum mechanics-molecular mechanics approaches, reaction coordinate treatment, and free energy simulation approaches. We finalize by discussing open questions and challenges.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/11591c6a-72f5-4ebf-8dc9-d2be5ed5142f
- author
- Carvalho, Alexandra T P
; Barrozo, Alexandre
; Doron, Dvir
; Kilshtain, Alexandra Vardi
; Major, Dan Thomas
and Kamerlin, Shina Caroline Lynn
LU
- publishing date
- 2014-11
- type
- Contribution to journal
- publication status
- published
- keywords
- Enzymes/chemistry, Models, Molecular, Molecular Dynamics Simulation
- in
- Journal of Molecular Graphics and Modelling
- volume
- 54
- pages
- 18 pages
- publisher
- Elsevier
- external identifiers
-
- scopus:84908591196
- pmid:25306098
- ISSN
- 1093-3263
- DOI
- 10.1016/j.jmgm.2014.09.003
- language
- English
- LU publication?
- no
- additional info
- Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.
- id
- 11591c6a-72f5-4ebf-8dc9-d2be5ed5142f
- date added to LUP
- 2025-01-11 21:48:37
- date last changed
- 2025-06-29 18:17:46
@article{11591c6a-72f5-4ebf-8dc9-d2be5ed5142f,
abstract = {{<p>In this review we give an overview of the field of Computational enzymology. We start by describing the birth of the field, with emphasis on the work of the 2013 chemistry Nobel Laureates. We then present key features of the state-of-the-art in the field, showing what theory, accompanied by experiments, has taught us so far about enzymes. We also briefly describe computational methods, such as quantum mechanics-molecular mechanics approaches, reaction coordinate treatment, and free energy simulation approaches. We finalize by discussing open questions and challenges.</p>}},
author = {{Carvalho, Alexandra T P and Barrozo, Alexandre and Doron, Dvir and Kilshtain, Alexandra Vardi and Major, Dan Thomas and Kamerlin, Shina Caroline Lynn}},
issn = {{1093-3263}},
keywords = {{Enzymes/chemistry; Models, Molecular; Molecular Dynamics Simulation}},
language = {{eng}},
pages = {{62--79}},
publisher = {{Elsevier}},
series = {{Journal of Molecular Graphics and Modelling}},
title = {{Challenges in computational studies of enzyme structure, function and dynamics}},
url = {{http://dx.doi.org/10.1016/j.jmgm.2014.09.003}},
doi = {{10.1016/j.jmgm.2014.09.003}},
volume = {{54}},
year = {{2014}},
}