Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/199910
Type: Artigo de periódico
Title: Cellulose-builder: A Toolkit For Building Crystalline Structures Of Cellulose.
Author: Gomes, Thiago C F
Skaf, Munir S
Abstract: Cellulose-builder is a user-friendly program that builds crystalline structures of cellulose of different sizes and geometries. The program generates Cartesian coordinates for all atoms of the specified structure in the Protein Data Bank format, suitable for using as starting configurations in molecular dynamics simulations and other calculations. Crystalline structures of cellulose polymorphs Iα, Iβ, II, and III(I) of practically any size are readily constructed which includes parallelepipeds, plant cell wall cellulose elementary fibrils of any length, and monolayers. Periodic boundary conditions along the crystallographic directions are easily imposed. The program also generates atom connectivity file in PSF format, required by well-known simulation packages such as NAMD, CHARMM, and others. Cellulose-builder is based on the Bash programming language and should run on practically any Unix-like platform, demands very modest hardware, and is freely available for download from ftp://ftp.iqm.unicamp.br/pub/cellulose-builder.
Subject: Cellulose
Crystallization
Hydrophobic And Hydrophilic Interactions
Models, Molecular
Molecular Conformation
Software
Rights: fechado
Identifier DOI: 10.1002/jcc.22959
Address: http://www.ncbi.nlm.nih.gov/pubmed/22419406
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
File SizeFormat 
pmed_22419406.pdf1.54 MBAdobe PDFView/Open


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