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Vienna soil organic matter modeler 2 (VSOMM2)
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2020-11-26 , DOI: 10.1016/j.jmgm.2020.107817
Yerko Escalona 1 , Drazen Petrov 1 , Chris Oostenbrink 1
Affiliation  

Soil Organic Matter (SOM) plays an important role in several biogeochemical processes by directly affecting the microbial activity, soil aggregation, plant growth and carbon storage. Despite of its importance, our understanding of its composition and structure is still incomplete. Several experiments using elemental analysis, nuclear magnetic resonance (NMR) and mass spectrometry (MS) shed light on the structure of organic matter. In this context, the Vienna Soil-Organic-Matter Modeler (https://somm.boku.ac.at/) is a website that generates condensed phase computer models of Soil-Organic-Matter (SOM). Most of the data comes from standardized samples by the International Humic Substances Association (IHSS), which uses a specific methodology to extract organic compounds from soil, called humic substances. We have improved the modeler by increasing the pool of elemental units that compose our SOM molecules called building blocks, and also by implementing a genetic algorithm that increases the chemical and geometric diversity of the models. This allowed us to create models using the IHSS data as well as different types of soil. The webserver uses as an input principally the elemental and organic composition and offers input files needed to run molecular dynamic (MD) simulations of solvated and neutralized SOM within the framework of the GROMOS 54A7 forcefield and the GROMOS and GROMACS simulation packages.



中文翻译:

维也纳土壤有机物建模师2(VSOMM2)

土壤有机质(SOM)通过直接影响微生物活性,土壤聚集,植物生长和碳储量,在几个生物地球化学过程中起着重要作用。尽管它很重要,但是我们对其组成和结构的理解仍然不完整。使用元素分析,核磁共振(NMR)和质谱(MS)进行的一些实验揭示了有机物的结构。在这种情况下,Vienna土壤有机物建模器(https://somm.boku.ac.at/)是一个网站,可生成土壤有机物(SOM)的凝聚相计算机模型。大多数数据来自国际腐殖质协会(IHSS)的标准化样品,该协会使用一种特定的方法从土壤中提取有机质,称为腐殖质。我们通过增加构成SOM分子的基本单元(称为“构建基块”)的元素池,并通过实施遗传算法来增加模型的化学和几何多样性,从而改进了建模器。这使我们能够使用IHSS数据以及不同类型的土壤来创建模型。网络服务器主要使用元素和有机成分作为输入,并在GROMOS 54A7力场以及GROMOS和GROMACS模拟软件包的框架内提供运行溶剂化和中和的SOM的分子动力学(MD)模拟所需的输入文件。这使我们能够使用IHSS数据以及不同类型的土壤来创建模型。网络服务器主要使用元素和有机成分作为输入,并在GROMOS 54A7力场以及GROMOS和GROMACS模拟软件包的框架内提供运行溶剂化和中和的SOM的分子动力学(MD)模拟所需的输入文件。这使我们能够使用IHSS数据以及不同类型的土壤来创建模型。网络服务器主要使用元素和有机成分作为输入,并在GROMOS 54A7力场以及GROMOS和GROMACS模拟软件包的框架内提供运行溶剂化和中和的SOM的分子动力学(MD)模拟所需的输入文件。

更新日期:2020-12-05
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