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Type: Artigo de periódico
Title: Cellulose-Builder: A toolkit for building crystalline structures of cellulose
Author: Gomes, TCF
Skaf, MS
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 Ia, I beta, II, and IIII 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 (c) 2012 Wiley Periodicals, Inc.
Subject: cellulose crystalline structures
starting configurations for simulations
plant cell wall elementary fibrils
hydrophobic and hydrophilic surfaces of cellulose
Bash programming language
Country: EUA
Editor: Wiley-blackwell
Citation: Journal Of Computational Chemistry. Wiley-blackwell, v. 33, n. 14, n. 1338, n. 1346, 2012.
Rights: fechado
Identifier DOI: 10.1002/jcc.22959
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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