Molecular dynamics simulation of humic substances

Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fa...
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Autor*in:	Orsi, Mario [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2014

Schlagwörter:	Humic substances Natural organic matter Soil organic matter Molecular dynamics Molecular modeling Molecular simulation

Anmerkung:	© Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (

Übergeordnetes Werk:	Enthalten in: Chemical and Biological Technologies for Agriculture - Berlin : SpringerOpen, 2014, 1(2014), 1 vom: 02. Sept.
Übergeordnetes Werk:	volume:1 ; year:2014 ; number:1 ; day:02 ; month:09

Links:	Volltext

DOI / URN:	10.1186/s40538-014-0010-4

Katalog-ID:	SPR036633119

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allfields	10.1186/s40538-014-0010-4 doi (DE-627)SPR036633119 (SPR)s40538-014-0010-4-e DE-627 ger DE-627 rakwb eng Orsi, Mario verfasserin aut Molecular dynamics simulation of humic substances 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed. Humic substances (dpeaa)DE-He213 Natural organic matter (dpeaa)DE-He213 Soil organic matter (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Molecular modeling (dpeaa)DE-He213 Molecular simulation (dpeaa)DE-He213 Enthalten in Chemical and Biological Technologies for Agriculture Berlin : SpringerOpen, 2014 1(2014), 1 vom: 02. Sept. (DE-627)78156820X (DE-600)2762782-2 2196-5641 nnns volume:1 year:2014 number:1 day:02 month:09 https://dx.doi.org/10.1186/s40538-014-0010-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2014 1 02 09
spelling	10.1186/s40538-014-0010-4 doi (DE-627)SPR036633119 (SPR)s40538-014-0010-4-e DE-627 ger DE-627 rakwb eng Orsi, Mario verfasserin aut Molecular dynamics simulation of humic substances 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed. Humic substances (dpeaa)DE-He213 Natural organic matter (dpeaa)DE-He213 Soil organic matter (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Molecular modeling (dpeaa)DE-He213 Molecular simulation (dpeaa)DE-He213 Enthalten in Chemical and Biological Technologies for Agriculture Berlin : SpringerOpen, 2014 1(2014), 1 vom: 02. Sept. (DE-627)78156820X (DE-600)2762782-2 2196-5641 nnns volume:1 year:2014 number:1 day:02 month:09 https://dx.doi.org/10.1186/s40538-014-0010-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2014 1 02 09
allfields_unstemmed	10.1186/s40538-014-0010-4 doi (DE-627)SPR036633119 (SPR)s40538-014-0010-4-e DE-627 ger DE-627 rakwb eng Orsi, Mario verfasserin aut Molecular dynamics simulation of humic substances 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed. Humic substances (dpeaa)DE-He213 Natural organic matter (dpeaa)DE-He213 Soil organic matter (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Molecular modeling (dpeaa)DE-He213 Molecular simulation (dpeaa)DE-He213 Enthalten in Chemical and Biological Technologies for Agriculture Berlin : SpringerOpen, 2014 1(2014), 1 vom: 02. Sept. (DE-627)78156820X (DE-600)2762782-2 2196-5641 nnns volume:1 year:2014 number:1 day:02 month:09 https://dx.doi.org/10.1186/s40538-014-0010-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2014 1 02 09
allfieldsGer	10.1186/s40538-014-0010-4 doi (DE-627)SPR036633119 (SPR)s40538-014-0010-4-e DE-627 ger DE-627 rakwb eng Orsi, Mario verfasserin aut Molecular dynamics simulation of humic substances 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed. Humic substances (dpeaa)DE-He213 Natural organic matter (dpeaa)DE-He213 Soil organic matter (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Molecular modeling (dpeaa)DE-He213 Molecular simulation (dpeaa)DE-He213 Enthalten in Chemical and Biological Technologies for Agriculture Berlin : SpringerOpen, 2014 1(2014), 1 vom: 02. Sept. (DE-627)78156820X (DE-600)2762782-2 2196-5641 nnns volume:1 year:2014 number:1 day:02 month:09 https://dx.doi.org/10.1186/s40538-014-0010-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2014 1 02 09
allfieldsSound	10.1186/s40538-014-0010-4 doi (DE-627)SPR036633119 (SPR)s40538-014-0010-4-e DE-627 ger DE-627 rakwb eng Orsi, Mario verfasserin aut Molecular dynamics simulation of humic substances 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed. Humic substances (dpeaa)DE-He213 Natural organic matter (dpeaa)DE-He213 Soil organic matter (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Molecular modeling (dpeaa)DE-He213 Molecular simulation (dpeaa)DE-He213 Enthalten in Chemical and Biological Technologies for Agriculture Berlin : SpringerOpen, 2014 1(2014), 1 vom: 02. Sept. (DE-627)78156820X (DE-600)2762782-2 2196-5641 nnns volume:1 year:2014 number:1 day:02 month:09 https://dx.doi.org/10.1186/s40538-014-0010-4 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2014 1 02 09
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author	Orsi, Mario
spellingShingle	Orsi, Mario misc Humic substances misc Natural organic matter misc Soil organic matter misc Molecular dynamics misc Molecular modeling misc Molecular simulation Molecular dynamics simulation of humic substances
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topic_title	Molecular dynamics simulation of humic substances Humic substances (dpeaa)DE-He213 Natural organic matter (dpeaa)DE-He213 Soil organic matter (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 Molecular modeling (dpeaa)DE-He213 Molecular simulation (dpeaa)DE-He213
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title	Molecular dynamics simulation of humic substances
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title_full	Molecular dynamics simulation of humic substances
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title_sort	molecular dynamics simulation of humic substances
title_auth	Molecular dynamics simulation of humic substances
abstract	Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed. © Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (
abstractGer	Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed. © Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (
abstract_unstemmed	Abstract Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed. © Orsi 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (
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title_short	Molecular dynamics simulation of humic substances
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