Automated Transformation of Lignin Topologies into Atomic Structures with LigninBuilder

木质素 聚合物 化学 软木 水溶液 有机化学 化学工程 材料科学 复合材料 工程类
作者
Josh V. Vermaas,Lauren D. Dellon,Linda J. Broadbelt,Gregg T. Beckham,Michael F. Crowley
出处
期刊:ACS Sustainable Chemistry & Engineering [American Chemical Society]
卷期号:7 (3): 3443-3453 被引量:64
标识
DOI:10.1021/acssuschemeng.8b05665
摘要

Lignin is an abundant aromatic heteropolymer found in secondary plant cell walls and is a potential feedstock for conversion into bioderived fuels and chemicals. Lignin chemical diversity complicates traditional structural studies, and so, relatively little experimental evidence exists for how lignin structure exists in aqueous solution or how lignin polymers respond to changes in their chemical environment. Molecular modeling can address these concerns; however, prior computational structural lignin models typically did not capture lignin heterogeneity, as only a few polymers were considered. LigninBuilder creates a framework for building structural libraries for lignin from existing topological libraries, permitting significantly greater diversity of lignin structures to be sampled at atomic detail. As a demonstration of its capabilities, LigninBuilder was applied to three libraries of lignin from hardwood, softwood, and grass, and the resulting polymer structures were simulated in an aqueous environment. The lignins adopted compact globular structures, as would be expected for polymers in poor solvents. The differences between the libraries were largest when quantifying the packing of nonadjacent aromatic residues, with greater branching within the polymer resulting in poorer aromatic packing. Individual lignin polymers were also found to undergo rapid conformational changes, with the dwell time within a state growing as the square of the molecular weight. This first application of LigninBuilder demonstrates the potential for atomic-level insight into lignin interactions. LigninBuilder is distributed as a plugin to the visualization software VMD, lowering the barrier for modeling lignin structure in diverse environments.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
刚刚
刚刚
1秒前
爆米花应助hino采纳,获得10
1秒前
orixero应助猪猪hero采纳,获得10
1秒前
单纯的思松发布了新的文献求助100
1秒前
Lucas应助ZYao65采纳,获得10
1秒前
书霂完成签到,获得积分10
1秒前
simey完成签到,获得积分10
2秒前
lauhoihung发布了新的文献求助10
4秒前
4秒前
朱哦哦发布了新的文献求助10
4秒前
ding应助semon采纳,获得10
4秒前
4秒前
shuxi完成签到,获得积分10
5秒前
5秒前
qiyun发布了新的文献求助10
5秒前
living笑白发布了新的文献求助10
5秒前
6秒前
万能图书馆应助sciiiiii采纳,获得10
7秒前
猪猪hero发布了新的文献求助10
7秒前
杨123发布了新的文献求助10
8秒前
高高发布了新的文献求助10
8秒前
8秒前
9秒前
张雷应助HAHAHA采纳,获得20
10秒前
10秒前
living笑白完成签到,获得积分10
10秒前
tls发布了新的文献求助10
11秒前
clinched完成签到,获得积分10
11秒前
11秒前
11秒前
12秒前
朱哦哦完成签到,获得积分20
13秒前
qiyun完成签到,获得积分10
13秒前
温柔映阳发布了新的文献求助10
13秒前
14秒前
猪猪hero发布了新的文献求助10
14秒前
木光发布了新的文献求助10
14秒前
15秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3988827
求助须知:如何正确求助?哪些是违规求助? 3531183
关于积分的说明 11252671
捐赠科研通 3269809
什么是DOI,文献DOI怎么找? 1804780
邀请新用户注册赠送积分活动 881885
科研通“疑难数据库(出版商)”最低求助积分说明 809021