Results 61 to 70 of about 220,384 (307)

Molecular electrostatic potential (MEP) map of each anthocyanidin illustrated using VMD.

, 2023
Molecular electrostatic potential (MEP) map of each anthocyanidin illustrated using VMD.
Daru Seto Bagus Anugrah (16618184), Christian Kenneth (16618181), Jeffry Julianus (8190630), Sendy Junedi (16618187)   +3 more
core   +1 more source

In Situ X‐Ray Techniques Unraveling Charge Distribution Induced by Halogen Bonds in Solvates of an Iodo‐Substituted Squaraine Dye

Advanced Science
The importance of halogen bonds (XBs) in the regulation of material properties through a variation in the electrostatic potential of the halogen atom is not attracted much attention.
Xiaoyu Ye, Jonathan Gutenthaler‐Tietze, Ruoxuan Wu, Guomin Xia, Shidang Xu, Bin Liu, Yi‐Hung Chen, Konstantin Karaghiosoff   +7 more
doaj   +1 more source

Degradation mechanism of the von Willebrand factor A2 domain by nattokinase

FEBS Letters, EarlyView.
Nattokinase, a natto‐derived protease, exhibits potent antithrombotic effects. This study demonstrates that nattokinase directly cleaves the von Willebrand factor (vWF) A2 domain in vitro. Unlike the native regulator ADAMTS13, nattokinase degrades folded vWF independently of shear stress.
Ryuichi Hyakumoto, Masatomo So, Ayako Furukawa, Kenji Sugase   +3 more
wiley   +1 more source

Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments

Energies, 2020
Capillary condensation phenomena are important in various technological and environmental processes. Using molecular simulations, we study the confined phase behavior of fluids relevant to carbon sequestration and shale gas production.
Filip Simeski, Arnout M. P. Boelens, Matthias Ihme   +2 more
doaj   +1 more source

Modulation of Homer1 EVH1 domain internal dynamics by putative autism‐associated mutations

FEBS Letters, EarlyView.
The putative autism‐associated M65I and S97L variants of the EVH1 domain of the postsynaptic scaffold protein Homer1 do not exhibit substantial changes in their overall structure or partner binding. Both of them, but especially the M65I variant, show altered internal dynamics relative to the wild‐type domain on the μs‐ms timescale, indicated by the ...
Fanni Farkas, Brigitta Maruzs, Zsófia E. Kálmán, Tomas Klumpler, Gyula Batta, Bálint Péterfia, Zoltán Gáspári   +6 more
wiley   +1 more source

The ubiquitin‐proteasome system and autophagy as guardians of the cellular proteome

FEBS Letters, EarlyView.
This Perspective covers the three principles governing the crosstalk between the ubiquitin‐proteasome system and autophagy in cellular proteostasis: (1) a shared ubiquitin code routing substrates via shuttle factors or autophagy receptors; (2) spatial compartmentalization into phase‐separated degradation hubs and organelle‐specific modules (exemplified
Ivan Dikic
wiley   +1 more source

Electron density and electrostatic potential-based characteristics of molecular plasmons in polyacenes

, 2017
Plasmonic modes in single-molecule systems have been previously identified by scaling two-electron interactions while calculating excitation energies [Bernadotte et al., J. Phys. Chem. C, 2013, 117, 1863]. Analysis of transition dipole moments for states
Balanarayan, Pananghat, Mishu Paul, Mishu, Paul, Balanarayan Pananghat   +3 more
core   +1 more source

An unexpected alternative viologen electron mediator site in tungsten‐containing formate dehydrogenase

FEBS Letters, EarlyView.
An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley   +1 more source

The ELBA force field for coarse-grain modeling of lipid membranes

, 2011
A new coarse-grain model for molecular dynamics simulation of lipid membranes is presented. Following a simple and conventional approach, lipid molecules are modeled by spherical sites, each representing a group of several atoms.
Orsi Mario, Essex Jonathan W., Essex, JW, Essex, Jonathan W., Orsi, M, Jonathan W Essex, Jonathan W. Essex, Mario Orsi, Orsi, Mario   +8 more
core   +1 more source

Electron transfer between complexes III and IV in S. cerevisiae mitochondrial membranes

FEBS Letters, EarlyView.
Mitochondrial oxidative phosphorylation in S. cerevisiae mitoplasts is limited by complex IV catalytic capacity, rather than two‐dimensional cytochrome c diffusion. At physiological cytochrome c : supercomplex ratios at salinity equivalent to that of 20 mm monovalent salt, activity is maximized, indicating that this low ionic strength accurately mimics
Ana Paula Lobez, Mikael Oliveberg, Peter Brzezinski   +2 more
wiley   +1 more source