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DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS

Tutkimustuotosvertaisarvioitu

Standard

DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS. / Danne, Reinis; Poojari, Chetan; Martinez-Seara, Hector; Rissanen, Sami; Lolicato, Fabio; Róg, Tomasz; Vattulainen, Ilpo.

julkaisussa: Journal of Chemical Information and Modeling, Vuosikerta 57, Nro 10, 23.10.2017, s. 2401-2406.

Tutkimustuotosvertaisarvioitu

Harvard

Danne, R, Poojari, C, Martinez-Seara, H, Rissanen, S, Lolicato, F, Róg, T & Vattulainen, I 2017, 'DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS', Journal of Chemical Information and Modeling, Vuosikerta. 57, Nro 10, Sivut 2401-2406. https://doi.org/10.1021/acs.jcim.7b00237

APA

Danne, R., Poojari, C., Martinez-Seara, H., Rissanen, S., Lolicato, F., Róg, T., & Vattulainen, I. (2017). DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS. Journal of Chemical Information and Modeling, 57(10), 2401-2406. https://doi.org/10.1021/acs.jcim.7b00237

Vancouver

Danne R, Poojari C, Martinez-Seara H, Rissanen S, Lolicato F, Róg T et al. DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS. Journal of Chemical Information and Modeling. 2017 loka 23;57(10):2401-2406. https://doi.org/10.1021/acs.jcim.7b00237

Author

Danne, Reinis ; Poojari, Chetan ; Martinez-Seara, Hector ; Rissanen, Sami ; Lolicato, Fabio ; Róg, Tomasz ; Vattulainen, Ilpo. / DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS. Julkaisussa: Journal of Chemical Information and Modeling. 2017 ; Vuosikerta 57, Nro 10. Sivut 2401-2406.

Bibtex - Lataa

@article{ccb72c6d7d8c494cb3d0e9afe2da8187,
title = "DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS",
abstract = "Carbohydrates constitute a structurally and functionally diverse group of biological molecules and macromolecules. In cells they are involved in, e.g., energy storage, signaling, and cell-cell recognition. All of these phenomena take place in atomistic scales, thus atomistic simulation would be the method of choice to explore how carbohydrates function. However, the progress in the field is limited by the lack of appropriate tools for preparing carbohydrate structures and related topology files for the simulation models. Here we present tools that fill this gap. Applications where the tools discussed in this paper are particularly useful include, among others, the preparation of structures for glycolipids, nanocellulose, and glycans linked to glycoproteins. The molecular structures and simulation files generated by the tools are compatible with GROMACS.",
author = "Reinis Danne and Chetan Poojari and Hector Martinez-Seara and Sami Rissanen and Fabio Lolicato and Tomasz R{\'o}g and Ilpo Vattulainen",
year = "2017",
month = "10",
day = "23",
doi = "10.1021/acs.jcim.7b00237",
language = "English",
volume = "57",
pages = "2401--2406",
journal = "Journal of Chemical Information and Modeling",
issn = "1549-9596",
publisher = "American Chemical Society",
number = "10",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS

AU - Danne, Reinis

AU - Poojari, Chetan

AU - Martinez-Seara, Hector

AU - Rissanen, Sami

AU - Lolicato, Fabio

AU - Róg, Tomasz

AU - Vattulainen, Ilpo

PY - 2017/10/23

Y1 - 2017/10/23

N2 - Carbohydrates constitute a structurally and functionally diverse group of biological molecules and macromolecules. In cells they are involved in, e.g., energy storage, signaling, and cell-cell recognition. All of these phenomena take place in atomistic scales, thus atomistic simulation would be the method of choice to explore how carbohydrates function. However, the progress in the field is limited by the lack of appropriate tools for preparing carbohydrate structures and related topology files for the simulation models. Here we present tools that fill this gap. Applications where the tools discussed in this paper are particularly useful include, among others, the preparation of structures for glycolipids, nanocellulose, and glycans linked to glycoproteins. The molecular structures and simulation files generated by the tools are compatible with GROMACS.

AB - Carbohydrates constitute a structurally and functionally diverse group of biological molecules and macromolecules. In cells they are involved in, e.g., energy storage, signaling, and cell-cell recognition. All of these phenomena take place in atomistic scales, thus atomistic simulation would be the method of choice to explore how carbohydrates function. However, the progress in the field is limited by the lack of appropriate tools for preparing carbohydrate structures and related topology files for the simulation models. Here we present tools that fill this gap. Applications where the tools discussed in this paper are particularly useful include, among others, the preparation of structures for glycolipids, nanocellulose, and glycans linked to glycoproteins. The molecular structures and simulation files generated by the tools are compatible with GROMACS.

U2 - 10.1021/acs.jcim.7b00237

DO - 10.1021/acs.jcim.7b00237

M3 - Article

VL - 57

SP - 2401

EP - 2406

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 10

ER -