File Download

  • Find it @ UNIST can give you direct access to the published full text of this article. (UNISTARs only)
Related Researcher

박종화

Bhak, Jong
KOrean GenomIcs Center
Read More

Views & Downloads

Detailed Information

Cited time in webofscience Cited time in scopus
Metadata Downloads

MGOS: A library for molecular geometry and its operating system

Author(s)
Kim, Deok-SooRyu, JoonghyunCho, YoungsongLee, MokwonCha, JehyunSong, ChanyoungKim, Sang WhaLaskowski, Roman A.Sugihara, KokichiBhak, JongRyu, Seong Eon
Issued Date
2020-06
DOI
10.1016/j.cpc.2019.107101
URI
https://scholarworks.unist.ac.kr/handle/201301/32025
Fulltext
https://www.sciencedirect.com/science/article/pii/S0010465519304047?via%3Dihub
Citation
COMPUTER PHYSICS COMMUNICATIONS, v.251, pp.UNSP 10710
Abstract
The geometry of atomic arrangement underpins the structural understanding of molecules in many fields. However, no general framework of mathematical/computational theory for the geometry of atomic arrangement exists. Here we present "Molecular Geometry (MG)'' as a theoretical framework accompanied by "MG Operating System (MGOS)'' which consists of callable functions implementing the MG theory. MG allows researchers to model complicated molecular structure problems in terms of elementary yet standard notions of volume, area, etc. and MGOS frees them from the hard and tedious task of developing/implementing geometric algorithms so that they can focus more on their primary research issues. MG facilitates simpler modeling of molecular structure problems; MGOS functions can be conveniently embedded in application programs for the efficient and accurate solution of geometric queries involving atomic arrangements. The use of MGOS in problems involving spherical entities is akin to the use of math libraries in general purpose programming languages in science and engineering. (C) 2019 The Author(s). Published by Elsevier B.V.
Publisher
ELSEVIER
ISSN
0010-4655
Keyword (Author)
Atomic arrangementStructural biologyMaterial designVoronoi diagramComputational geometryComputational science
Keyword
PROTEIN STRUCTURESSTRUCTURE VALIDATIONPACKINGMOLPROBITYCAVITIESSOLVENTVOLUMESBINDINGRADIIVOIDS

qrcode

Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.