---
_id: '804'
abstract:
- lang: eng
text: Polysaccharides (carbohydrates) are key regulators of a large number of cell
biological processes. However, precise biochemical or genetic manipulation of
these often complex structures is laborious and hampers experimental structure–function
studies. Molecular Dynamics (MD) simulations provide a valuable alternative tool
to generate and test hypotheses on saccharide function. Yet, currently used MD
force fields often overestimate the aggregation propensity of polysaccharides,
affecting the usability of those simulations. Here we tested MARTINI, a popular
coarse-grained (CG) force field for biological macromolecules, for its ability
to accurately represent molecular forces between saccharides. To this end, we
calculated a thermodynamic solution property, the second virial coefficient of
the osmotic pressure (B22). Comparison with light scattering experiments revealed
a nonphysical aggregation of a prototypical polysaccharide in MARTINI, pointing
at an imbalance of the nonbonded solute–solute, solute–water, and water–water
interactions. This finding also applies to smaller oligosaccharides which were
all found to aggregate in simulations even at moderate concentrations, well below
their solubility limit. Finally, we explored the influence of the Lennard-Jones
(LJ) interaction between saccharide molecules and propose a simple scaling of
the LJ interaction strength that makes MARTINI more reliable for the simulation
of saccharides.
acknowledged_ssus:
- _id: ScienComp
acknowledgement: P.S.S. was supported by research fellowship 2811/1-1 from the German
Research Foundation (DFG), and M.S. was supported by EMBO Long Term Fellowship ALTF
187-2013 and Grant GC65-32 from the Interdisciplinary Centre for Mathematical and
Computational Modelling (ICM), University of Warsaw, Poland. The authors thank Antje
Potthast, Marek Cieplak, Tomasz Włodarski, and Damien Thompson for fruitful discussions
and the IST Austria Scientific Computing Facility for support.
article_processing_charge: No
author:
- first_name: Philipp S
full_name: Schmalhorst, Philipp S
id: 309D50DA-F248-11E8-B48F-1D18A9856A87
last_name: Schmalhorst
orcid: 0000-0002-5795-0133
- first_name: Felix
full_name: Deluweit, Felix
last_name: Deluweit
- first_name: Roger
full_name: Scherrers, Roger
last_name: Scherrers
- first_name: Carl-Philipp J
full_name: Heisenberg, Carl-Philipp J
id: 39427864-F248-11E8-B48F-1D18A9856A87
last_name: Heisenberg
orcid: 0000-0002-0912-4566
- first_name: Mateusz K
full_name: Sikora, Mateusz K
id: 2F74BCDE-F248-11E8-B48F-1D18A9856A87
last_name: Sikora
citation:
ama: Schmalhorst PS, Deluweit F, Scherrers R, Heisenberg C-PJ, Sikora MK. Overcoming
the limitations of the MARTINI force field in simulations of polysaccharides.
Journal of Chemical Theory and Computation. 2017;13(10):5039-5053. doi:10.1021/acs.jctc.7b00374
apa: Schmalhorst, P. S., Deluweit, F., Scherrers, R., Heisenberg, C.-P. J., &
Sikora, M. K. (2017). Overcoming the limitations of the MARTINI force field in
simulations of polysaccharides. Journal of Chemical Theory and Computation.
American Chemical Society. https://doi.org/10.1021/acs.jctc.7b00374
chicago: Schmalhorst, Philipp S, Felix Deluweit, Roger Scherrers, Carl-Philipp J
Heisenberg, and Mateusz K Sikora. “Overcoming the Limitations of the MARTINI Force
Field in Simulations of Polysaccharides.” Journal of Chemical Theory and Computation.
American Chemical Society, 2017. https://doi.org/10.1021/acs.jctc.7b00374.
ieee: P. S. Schmalhorst, F. Deluweit, R. Scherrers, C.-P. J. Heisenberg, and M.
K. Sikora, “Overcoming the limitations of the MARTINI force field in simulations
of polysaccharides,” Journal of Chemical Theory and Computation, vol. 13,
no. 10. American Chemical Society, pp. 5039–5053, 2017.
ista: Schmalhorst PS, Deluweit F, Scherrers R, Heisenberg C-PJ, Sikora MK. 2017.
Overcoming the limitations of the MARTINI force field in simulations of polysaccharides.
Journal of Chemical Theory and Computation. 13(10), 5039–5053.
mla: Schmalhorst, Philipp S., et al. “Overcoming the Limitations of the MARTINI
Force Field in Simulations of Polysaccharides.” Journal of Chemical Theory
and Computation, vol. 13, no. 10, American Chemical Society, 2017, pp. 5039–53,
doi:10.1021/acs.jctc.7b00374.
short: P.S. Schmalhorst, F. Deluweit, R. Scherrers, C.-P.J. Heisenberg, M.K. Sikora,
Journal of Chemical Theory and Computation 13 (2017) 5039–5053.
date_created: 2018-12-11T11:48:35Z
date_published: 2017-10-10T00:00:00Z
date_updated: 2023-09-27T10:58:45Z
day: '10'
department:
- _id: CaHe
doi: 10.1021/acs.jctc.7b00374
external_id:
isi:
- '000412965700036'
intvolume: ' 13'
isi: 1
issue: '10'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/abs/1704.03773
month: '10'
oa: 1
oa_version: Submitted Version
page: 5039 - 5053
publication: Journal of Chemical Theory and Computation
publication_identifier:
issn:
- '15499618'
publication_status: published
publisher: American Chemical Society
publist_id: '6847'
quality_controlled: '1'
scopus_import: '1'
status: public
title: Overcoming the limitations of the MARTINI force field in simulations of polysaccharides
type: journal_article
user_id: c635000d-4b10-11ee-a964-aac5a93f6ac1
volume: 13
year: '2017'
...