Multifaceted computational modeling in glycoscience

S Perez, O Makshakova - Chemical Reviews, 2022 - ACS Publications
Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …

Interplay of receptor-ligand binding and lipid domain formation during cell adhesion

L Li, J Hu, B Różycki, J Ji, F Song - Frontiers in Molecular Biosciences, 2022 - frontiersin.org
Cell adhesion involved in biological processes such as cell migration, immune responses,
and cancer metastasis, is mediated by the specific binding of receptor and ligand proteins …

Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries

YX Tsai, NE Chang, K Reuter, HT Chang, TJ Yang… - Cell, 2024 - cell.com
Most membrane proteins are modified by covalent addition of complex sugars through N-
and O-glycosylation. Unlike proteins, glycans do not typically adopt specific secondary …

Phase behavior and miscibility in lipid monolayers containing glycolipids

T Mukhina, G Brezesinski, C Shen… - Journal of Colloid and …, 2022 - Elsevier
Hypothesis Glycolipids in biological membranes are ubiquitous and believed to be involved
in the formation of ordered functional domains. However, our current knowledge about such …

Carbohydrate-carbohydrate interaction drives the preferential insertion of dirhamnolipid into glycosphingolipid enriched membranes

V Rondelli, L Mollica, A Koutsioubas, N Nasir… - Journal of Colloid and …, 2022 - Elsevier
Rhamnolipids (RLs) are among the most important biosurfactants produced by
microorganisms, and have been widely investigated because of their multiple biological …

Influence of adhesion-promoting glycolipids on the structure and stability of solid-supported lipid double-bilayers

L Bange, T Mukhina, G Fragneto, V Rondelli… - Soft Matter, 2024 - pubs.rsc.org
Glycolipids have a considerable influence on the interaction between adjacent
biomembranes and can promote membrane adhesion trough favorable sugar–sugar …

Interplay of Trans- and Cis-Interactions of Glycolipids in Membrane Adhesion

B Kav, B Demé, C Gege, M Tanaka… - Frontiers in molecular …, 2021 - frontiersin.org
Glycolipids mediate stable membrane adhesion of potential biological relevance. In this
article, we investigate the trans-and cis-interactions of glycolipids in molecular dynamics …

Measuring pico-Newton Forces with Lipid Anchors as Force Sensors in Molecular Dynamics Simulations

B Kav, TR Weikl, E Schneck - The Journal of Physical Chemistry B, 2023 - ACS Publications
Binding forces between biomolecules are ubiquitous in nature but sometimes as weak as a
few pico-Newtons (pN). In many cases, the binding partners are attached to biomembranes …

Exploring the Adsorption of Guest Molecules in Metal-Organic Frameworks: A Many-Body Formalism Approach

CH Ho - 2024 - search.proquest.com
The utilization of metal-organic frameworks for adsorbing guest molecules has attracted
significant interest due to their diverse physical and chemical properties. The capture of …

In silico approaches for carbohydrates

M Staszak, K Staszak - In silico Approaches to Macromolecular Chemistry, 2023 - Elsevier
Milestones and current achievements in modeling of carbohydrates are discussed. Both the
evolution of modeling techniques and their interpretative capabilities are showed in a …