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Multifaceted computational modeling in glycoscience
Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
Predicting the structures of glycans, glycoproteins, and their complexes
RJ Woods - Chemical reviews, 2018 - ACS Publications
Complex carbohydrates are ubiquitous in nature, and together with proteins and nucleic
acids they comprise the building blocks of life. But unlike proteins and nucleic acids …
acids they comprise the building blocks of life. But unlike proteins and nucleic acids …
Cellulose-hemicellulose interaction in wood secondary cell-wall
The wood cell wall features a tough and relatively rigid fiber reinforced composite structure.
It acts as a pressure vessel, offering protection against mechanical stress. Cellulose …
It acts as a pressure vessel, offering protection against mechanical stress. Cellulose …
Experimental and molecular dynamic simulation of supercooling phenomenon of sodium acetate trihydrate
M Sun, T Liu, M Li, T Liu, X Wang, G Chen… - Journal of Energy …, 2023 - Elsevier
Sodium acetate trihydrate (SAT) is commonly employed as phase change material for
thermal storage due to its low cost, large phase transition enthalpy and suitable temperature …
thermal storage due to its low cost, large phase transition enthalpy and suitable temperature …
Conformational analysis of furanoside-containing mono-and oligosaccharides
D-arabinofuranose (2), as well as many plants, which produce polysaccharides rich in L-
arabinofuranose (3) 11− 14 and D-fructofuranose (4). 6 Other examples include the …
arabinofuranose (3) 11− 14 and D-fructofuranose (4). 6 Other examples include the …
Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling
L Perić-Hassler, HS Hansen, R Baron… - Carbohydrate …, 2010 - Elsevier
Explicit-solvent molecular dynamics (MD) simulations of the 11 glucose-based
disaccharides in water at 300K and 1bar are reported. The simulations were carried out with …
disaccharides in water at 300K and 1bar are reported. The simulations were carried out with …
Computational study of the hydration of sulfuric acid dimers: implications for acid dissociation and aerosol formation
We have investigated the thermodynamics of sulfuric acid dimer hydration using ab initio
quantum mechanical methods. For (H2SO4) 2 (H2O) n where n= 0–6, we employed high …
quantum mechanical methods. For (H2SO4) 2 (H2O) n where n= 0–6, we employed high …
Effect of bisecting GlcNAc and core fucosylation on conformational properties of biantennary complex-type N-glycans in solution
The introduction of bisecting GlcNAc and core fucosylation in N-glycans is essential for fine
functional regulation of glycoproteins. In this paper, the effect of these modifications on the …
functional regulation of glycoproteins. In this paper, the effect of these modifications on the …
Immunoglobulin G1 Fc domain motions: implications for Fc engineering
The fragment crystallizable (Fc) region links the key pathogen identification and destruction
properties of immunoglobulin G (IgG). Pathogen opsonization positions Fcs to activate pro …
properties of immunoglobulin G (IgG). Pathogen opsonization positions Fcs to activate pro …
Validation and comparison of force fields for native cyclodextrins in aqueous solution
J Gebhardt, C Kleist, S Jakobtorweihen… - The journal of physical …, 2018 - ACS Publications
Molecular dynamics simulations of native α-, β-, and γ-cyclodextrin in aqueous solution have
been conducted with the goal to investigate the performance of the CHARMM36 force field …
been conducted with the goal to investigate the performance of the CHARMM36 force field …