Results 71 to 80 of about 7,932,784 (254)
FEBS Open Bio, EarlyView.Miniaturized flow chip platform enabling continuous perfusion and longitudinal multiphoton 3D imaging of vascular smooth muscle cell constructs under physiological flow. Brightfield imaging guides region selection, while CellTracker Green and mRuby‐labeled fetuin‐A visualize cells and mineral deposition, respectively. Magnesium supplementation markedly
Vytautas Kučikas +6 more
wiley +1 more source
The Activation and Selectivity of the Legionella RavD Deubiquitinase
Frontiers in Molecular Biosciences, 2021 Eric Schulze-Niemand +3 more
doaj +1 more source
StreaMD: the toolkit for high-throughput molecular dynamics simulations
Journal of CheminformaticsMolecular dynamics simulations serve as a prevalent approach for investigating the dynamic behaviour of proteins and protein–ligand complexes. Due to its versatility and speed, GROMACS stands out as a commonly utilized software platform for executing ...
Aleksandra Ivanova +2 more
doaj +1 more source
Machine Learning with and for Molecular Dynamics Simulations
CHIMIA, 2019 From simple clustering techniques to more sophisticated neural networks, the use of machine learning has become a valuable tool in many fields of chemistry in the past decades.
Sereina Riniker +4 more
doaj +1 more source
Chromophore arrangement in light-harvesting complex II influenced by the protein dynamics on the microsecond time scale [PDF]
, 2019 Coarse-grained molecular dynamics simulations of light-harvesting complex II in thylakoid membrane reveal its microsecond dynamics. We analyze the fluctuations of the relative chromophore orientations which set the stage for the energy ...
Thallmair, Sebastian +4 more
core +2 more sources
Malformin A1–mediated cytotoxicity in ovarian cancer cells occurs through pyroptosis and autophagy
FEBS Open Bio, EarlyView.This study investigated the effects of the natural compound Malformin A1 (MA1) on the cytoskeleton that regulates cell proliferation and migration. Disruption of the cytoskeleton can impair these processes and promote cancer cell death. MA1 disrupted cytoskeletal organization, induced DNA damage, inflammation, activated autophagy, and pyroptosis ...
Nada Abdullah Hassan +11 more
wiley +1 more source
FEBS Open Bio, EarlyView.We report the first β‐glucosidase with demonstrated hydrolytic activity on an N‐linked glycopyranoside. The enzyme, native to maize, was biochemically characterised for this novel reaction, and structural modelling of the enzyme–substrate complex revealed several clues to the underlying reduced catalytic rate relative to its native O‐glycopyranoside ...
Hani Gharabli +3 more
wiley +1 more source
FEBS Open Bio, EarlyView.Biophysical characterisation shows that NanX, a membrane transport protein from the major facilitator superfamily (MFS), forms both monomers and dimers after purification. AlphaFold modelling and substrate docking provide information on residues likely involved in substrate recognition for NanX and another MFS member, NanT.
Michael C. Newton‐Vesty +13 more
wiley +1 more source
Continuous Finite Element Methods of Molecular Dynamics Simulations
Modelling and Simulation in Engineering, 2015 Molecular dynamics simulations are necessary to perform very long integration times. In this paper, we discuss continuous finite element methods for molecular dynamics simulation problems.
Qiong Tang, Luohua Liu, Yujun Zheng
doaj +1 more source
Reliability and reproducibility checklist for molecular dynamics simulations
Communications Biology, 2023 We present a checklist to improve the reliability and reproducibility of molecular dynamics simulations and related methods.
doaj +1 more source