Results 71 to 80 of about 979,411 (289)

A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions

Scientific Reports
In this work, intermolecular interactions among the species of fatty acids-based DESs with different hydrogen bond acceptors (HBA) in the adjacent water have been investigated using molecular dynamics (MD) simulation.
Samaneh Barani Pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Gholamreza Pazuki, Vahideh Hadigheh Rezvan   +4 more
doaj   +1 more source

Simulation of optical response functions in molecular junctions

, 2016
We discuss theoretical approaches to nonlinear optical spectroscopy of molecular junctions. Optical response functions are derived in the form convenient for implementation of Green function techniques, and their expressions in terms of pseudoparticle ...
Galperin, Michael, Gao, Yi
core   +1 more source

Chameleon sequences reveal structural effects in proteins representing micelle‐like distribution of hydrophobicity

FEBS Open Bio, EarlyView.
Amino acids sequence of two different proteins with the same sequence (chameleon sequence—black boxes) represent in 3D structure of the proteins different secondary structures: HHHH—helical and BBB—Beta‐structural. The chains folded in water environment adopt different III‐order structures in which the chameleon fragments appear to adopt similar status
Irena Roterman, Katarzyna Stapor, Leszek Konieczny, Krzysztof Gądek, Piotr Nowakowski   +4 more
wiley   +1 more source

Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water

, 2015
Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties ...
Animesh Agarwal, Feynman R. P., Luigi Delle Site, Tuckerman M. E.   +3 more
core   +1 more source

Exon 7 splicing of ERα predicts poor prognosis and increases phenotypic heterogeneity in luminal a subtype breast cancer

FEBS Open Bio, EarlyView.
ERα splice variant ERα∆7 lacks the C‐terminus, and its expression may change phenotypes of breast cancers. Our results showed that ERα∆7 is found in the luminal A subtype, and elevated ERα∆7 levels are linked to improved cell survival with lower proliferation and migration.
Long Wai Tsui, Taobo Hu, Thomson Christian Husein, Wai Hei Shek, Bingrong Chen, Depeng Wang, Shu Wang, Weichuan Yu, Xiaodan Fan, Mengping Long, Toyotaka Ishibashi   +10 more
wiley   +1 more source

Coarse-grained molecular dynamics simulation of binary charged lipid membranes: Phase separation and morphological dynamics

, 2016
Biomembranes, which are mainly composed of neutral and charged lipids, exhibit a large variety of functional structures and dynamics. Here, we report a coarse-grained molecular dynamics (MD) simulation of the phase separation and morphological dynamics ...
Higuchi, Yuji, Ito, Hiroaki, Shimokawa, Naofumi   +2 more
core   +1 more source

Analysing the significance of small conformational changes and low occupancy states in serial crystallographic data

FEBS Open Bio, EarlyView.
This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill, Yelyzaveta Pulnova, Elke De Zitter, Helen M. Ginn, Briony A. Yorke   +4 more
wiley   +1 more source

Graphene-based tortional resonator from molecular dynamics simulation

, 2011
Molecular dynamics simulations are performed to study graphene-based torsional mechanical resonators. The quality factor is calculated by $Q_{F}=\omega\tau/2\pi$, where the frequency $\omega$ and life time $\tau$ are obtained from the correlation ...
Jiang, Jin-Wu, Wang, Jian-Sheng
core   +1 more source

Digital twins to accelerate target identification and drug development for immune‐mediated disorders

FEBS Open Bio, EarlyView.
Digital twins integrate patient‐derived molecular and clinical data into personalised computational models that simulate disease mechanisms. They enable rapid identification and validation of therapeutic targets, prediction of drug responses, and prioritisation of candidate interventions.
Anna Niarakis, Philippe Moingeon
wiley   +1 more source

Combined 5‐aminolevulinic acid and ferric ammonium citrate treatment promotes hair follicle growth by activating dermal papilla cells

FEBS Open Bio, EarlyView.
5‐Aminolevulinic acid combined with ferric ammonium citrate (5‐ALA/FAC) stimulates dermal papilla cell activity and promotes hair follicle growth. The treatment enhances ERK and AKT signaling, increases hair‐inductive gene expression, and restores dermal papilla function suppressed by dihydrotestosterone and oxidative stress, resulting in enhanced hair
Han‐Wook Ryu, Eok‐Soo Oh, Sewoon Kim
wiley   +1 more source