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 …

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 …

Cellulose-hemicellulose interaction in wood secondary cell-wall

N Zhang, S Li, L **ong, Y Hong… - Modelling and Simulation …, 2015 - iopscience.iop.org
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 …

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 …

Conformational analysis of furanoside-containing mono-and oligosaccharides

HA Taha, MR Richards, TL Lowary - Chemical Reviews, 2013 - ACS Publications
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 …

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 …

Computational study of the hydration of sulfuric acid dimers: implications for acid dissociation and aerosol formation

B Temelso, TN Phan, GC Shields - The Journal of Physical …, 2012 - ACS Publications
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 …

Effect of bisecting GlcNAc and core fucosylation on conformational properties of biantennary complex-type N-glycans in solution

W Nishima, N Miyashita, Y Yamaguchi… - The Journal of …, 2012 - ACS Publications
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 …

Immunoglobulin G1 Fc domain motions: implications for Fc engineering

M Frank, RC Walker, WN Lanzilotta… - Journal of molecular …, 2014 - Elsevier
The fragment crystallizable (Fc) region links the key pathogen identification and destruction
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 …