The use of chlorobenzene as a probe molecule in molecular dynamics simulations

The use of chlorobenzene as a probe molecule in molecular dynamics simulations

We map ligand binding sites on protein surfaces in molecular dynamics simulations using chlorobenzene as a probe molecule. The method was validated on four proteins. Two types of affinity maps that identified halogen and hydrophobic binding sites on proteins were obtained. Our method could prove use...

Full description

Saved in:
Bibliographic Details
Main Authors: Tan, Yaw Sing, Spring, David R., Abell, Chris, Verma, Chandra
Other Authors: School of Biological Sciences
Format: Article
Language:English
Published: 2015
Subjects:
DRNTU::Science::Biological sciences::Molecular biology
Online Access:https://hdl.handle.net/10356/106918
http://hdl.handle.net/10220/25192
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: Nanyang Technological University
Language: English
id sg-ntu-dr.10356-106918
record_format dspace
spelling sg-ntu-dr.10356-1069182023-02-28T17:00:20Z The use of chlorobenzene as a probe molecule in molecular dynamics simulations Tan, Yaw Sing Spring, David R. Abell, Chris Verma, Chandra School of Biological Sciences DRNTU::Science::Biological sciences::Molecular biology We map ligand binding sites on protein surfaces in molecular dynamics simulations using chlorobenzene as a probe molecule. The method was validated on four proteins. Two types of affinity maps that identified halogen and hydrophobic binding sites on proteins were obtained. Our method could prove useful for the discovery and development of halogenated inhibitors. Accepted version 2015-03-09T03:24:17Z 2019-12-06T22:21:01Z 2015-03-09T03:24:17Z 2019-12-06T22:21:01Z 2014 2014 Journal Article Tan, Y. S., Spring, D. R., Abell, C., & Verma, C. (2014). The use of chlorobenzene as a probe molecule in molecular dynamics simulations. Journal of chemical information and modeling, 54(7), 1821-1827. https://hdl.handle.net/10356/106918 http://hdl.handle.net/10220/25192 10.1021/ci500215x en Journal of chemical information and modeling © 2014 American Chemical Society. This is the author created version of a work that has been peer reviewed and accepted for publication by Journal of Chemical Information and Modeling, American Chemical Society. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [http://dx.doi.org/10.1021/ci500215x]. 26 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic DRNTU::Science::Biological sciences::Molecular biology
spellingShingle DRNTU::Science::Biological sciences::Molecular biology
Tan, Yaw Sing
Spring, David R.
Abell, Chris
Verma, Chandra
The use of chlorobenzene as a probe molecule in molecular dynamics simulations
description We map ligand binding sites on protein surfaces in molecular dynamics simulations using chlorobenzene as a probe molecule. The method was validated on four proteins. Two types of affinity maps that identified halogen and hydrophobic binding sites on proteins were obtained. Our method could prove useful for the discovery and development of halogenated inhibitors.
author2 School of Biological Sciences
author_facet School of Biological Sciences
Tan, Yaw Sing
Spring, David R.
Abell, Chris
Verma, Chandra
format Article
author Tan, Yaw Sing
Spring, David R.
Abell, Chris
Verma, Chandra
author_sort Tan, Yaw Sing
title The use of chlorobenzene as a probe molecule in molecular dynamics simulations
title_short The use of chlorobenzene as a probe molecule in molecular dynamics simulations
title_full The use of chlorobenzene as a probe molecule in molecular dynamics simulations
title_fullStr The use of chlorobenzene as a probe molecule in molecular dynamics simulations
title_full_unstemmed The use of chlorobenzene as a probe molecule in molecular dynamics simulations
title_sort use of chlorobenzene as a probe molecule in molecular dynamics simulations
publishDate 2015
url https://hdl.handle.net/10356/106918
http://hdl.handle.net/10220/25192
_version_ 1759855284449181696

Similar Items