Understanding glycobiology through multiscale molecular dynamics simulations
Understanding glycobiology through multiscale molecular dynamics simulations
Recent advancements in high-performance computing have allowed molecular simulation methods not only to play a more substantial role in supporting experiments, but to transcend such a mandate to guide experimental design and to lead autonomously scientific discovery. In this review, we will present the basic foundations of multiscale molecular simulations methods, from atomistic to coarse-grained, used in complex carbohydrates research, with some key examples of successful applications that significantly contributed to our knowledge and mechanistic understanding of different processes of fundamental importance in glycobiology.
All-atoms simulations, Carbohydrates modeling, Coarse-grained simulations, Computational glycobiology, Conformational sampling, Glycolipids structures, Glycoproteins structures, Molecular dynamics
379-396
Fadda, Elisa
11ba1755-9585-44aa-a38e-a8bcfd766abb
Makshakova, Olga
fdd9630e-1165-4f6b-a4ff-a2e07b0ce8b5
Perez, Serge
dc037551-dd16-43ff-9eca-762b31aef792
Fadda, Elisa
11ba1755-9585-44aa-a38e-a8bcfd766abb
Makshakova, Olga
fdd9630e-1165-4f6b-a4ff-a2e07b0ce8b5
Perez, Serge
dc037551-dd16-43ff-9eca-762b31aef792
Fadda, Elisa, Makshakova, Olga and Perez, Serge
(2024)
Understanding glycobiology through multiscale molecular dynamics simulations.
In,
Translational Glycobiology in Human Health and Disease.
Elsevier, .
(doi:10.1016/B978-0-12-819655-7.00006-0).
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Book Section
Abstract
Recent advancements in high-performance computing have allowed molecular simulation methods not only to play a more substantial role in supporting experiments, but to transcend such a mandate to guide experimental design and to lead autonomously scientific discovery. In this review, we will present the basic foundations of multiscale molecular simulations methods, from atomistic to coarse-grained, used in complex carbohydrates research, with some key examples of successful applications that significantly contributed to our knowledge and mechanistic understanding of different processes of fundamental importance in glycobiology.
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e-pub ahead of print date: 12 January 2024
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© 2024 Elsevier Inc. All rights reserved.
Keywords:
All-atoms simulations, Carbohydrates modeling, Coarse-grained simulations, Computational glycobiology, Conformational sampling, Glycolipids structures, Glycoproteins structures, Molecular dynamics
Identifiers
Local EPrints ID: 500270
URI: http://eprints.soton.ac.uk/id/eprint/500270
PURE UUID: f0a04d30-07a0-4b03-b052-c681788e1015
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Date deposited: 23 Apr 2025 16:49
Last modified: 24 Apr 2025 02:10
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Contributors
Author:
Elisa Fadda
Author:
Olga Makshakova
Author:
Serge Perez
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