Timescales for convergence in all-atom molecular dynamics simulations of hydrated amorphous xylan.
Sign Up to like & getrecommendations! Published in 2022 at "Carbohydrate polymers"
DOI: 10.1016/j.carbpol.2022.119263
Abstract: Atomistic molecular dynamics simulation is an important complement to experimental techniques for investigating properties of hydrated carbohydrate polymers at the molecular scale. A critical problem is to determine whether or not a simulation has converged… read more here.
Keywords: timescales convergence; simulations hydrated; dynamics simulations; molecular dynamics ... See more keywords
Enhanced Conformational Sampling with an Adaptive Coarse-Grained Elastic Network Model Using Short-Time All-Atom Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c01074
Abstract: Compared to all-atom molecular dynamics (AA-MD) simulations, coarse-grained (CG) MD simulations can significantly reduce calculation costs. However, existing CG-MD methods are unsuitable for sampling structures that depart significantly from the initial structure without any biased… read more here.
Keywords: enm; time; methodology; molecular dynamics ... See more keywords
Aggregation Behavior of Structurally Similar Therapeutic Peptides Investigated by 1H NMR and All-Atom Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Pharmaceutics"
DOI: 10.1021/acs.molpharmaceut.1c00883
Abstract: Understanding of peptide aggregation propensity is an important aspect in pharmaceutical development of peptide drugs. In this work, methodologies based on all-atom molecular dynamics (AA-MD) simulations and 1H NMR (in neat H2O) were evaluated as… read more here.
Keywords: dynamics simulations; aggregation propensity; aggregation; molecular dynamics ... See more keywords
The phase behaviour of cetyltrimethylammonium chloride surfactant aqueous solutions at high concentrations: an all-atom molecular dynamics simulation study.
Sign Up to like & getrecommendations! Published in 2022 at "Soft matter"
DOI: 10.1039/d1sm01639c
Abstract: We explore the phase behaviour of aqueous solutions of the cetyltrimethyl ammonium chloride (CTAC) surfactant and in particular the transition from the micellar phase (L1) to the hexagonal columnar phase (H1) by employing all-atom (AA)… read more here.
Keywords: aqueous solutions; molecular dynamics; high concentrations; atom molecular ... See more keywords
Effect of solvent on the emulsion and morphology of polyfluorene films: all-atom molecular dynamics approach.
Sign Up to like & getrecommendations! Published in 2023 at "Soft matter"
DOI: 10.1039/d2sm01001a
Abstract: The morphology of conjugated polymer thin films deposited by the resonant infrared matrix-assisted pulsed laser evaporation (RIR-MAPLE) process is related to the emulsion characteristics. However, a fundamental understanding of how and why the emulsion characteristics… read more here.
Keywords: primary solvent; morphology; molecular dynamics; atom molecular ... See more keywords
Exploring the Mechanism of Inhibition of Au Nanoparticles on the Aggregation of Amyloid-β(16-22) Peptides at the Atom Level by All-Atom Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms19061815
Abstract: The abnormal self-assembly of the amyloid-β peptide into toxic β-rich aggregates can cause Alzheimer’s disease. Recently, it has been shown that small gold nanoparticles (AuNPs) inhibit Aβ aggregation and fibrillation by slowing down the nucleation… read more here.
Keywords: mechanism inhibition; atom molecular; exploring mechanism; molecular dynamics ... See more keywords
Mechanistic Insights into the Polymorphic Associations and Cross-Seeding of Aβ and hIAPP in the Presence of Histidine Tautomerism: An All-Atom Molecular Dynamic Study
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23041930
Abstract: Hundreds of millions of people around the world have been affected by Type 2 diabetes (T2D) which is a metabolic disorder. Clinical research has revealed T2D as a possible risk factor for Alzheimer’s disease (AD)… read more here.
Keywords: histidine tautomerism; seed; cross seeding; atom molecular ... See more keywords
The Pnictogen Bond: The Covalently Bound Arsenic Atom in Molecular Entities in Crystals as a Pnictogen Bond Donor
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27113421
Abstract: In chemical systems, the arsenic-centered pnictogen bond, or simply the arsenic bond, occurs when there is evidence of a net attractive interaction between the electrophilic region associated with a covalently or coordinately bound arsenic atom… read more here.
Keywords: interaction; pnictogen bond; atom molecular; arsenic atom ... See more keywords
All-Atom Molecular Dynamics Simulations on a Single Chain of PET and PEV Polymers
Sign Up to like & getrecommendations! Published in 2022 at "Polymers"
DOI: 10.3390/polym14061161
Abstract: Polyethylene vanillic (PEV), a bio-based material, has mechanical and thermal properties similar to polyethylene terephthalate (PET), the most common polymer used in industries. The present study aimed to investigate and compare their structural dynamics and… read more here.
Keywords: single chain; pet; pev; dynamics simulations ... See more keywords