Results 81 to 90 of about 86,021 (314)
FEBS Letters, EarlyView.Structural and biochemical characterisations show that the planar cell polarity (PCP) protein Inturned harbours a unique PDZ‐like domain that does not bind canonical PDZ‐binding motifs (PBMs) like that of another PCP protein Vangl2. In contrast, the apical‐basal polarity protein Scribble contains four PDZ domains that bind Vangl2, but one PDZ domain ...
Stephan Wilmes +4 more
wiley +1 more source
An atomic radii set and Generalized Born implicit solvation model trained using explicit water solvation free energy data [PDF]
Compared with the other common implicit and explicit water models, Generalized Born (GB) models can provide a fast approximation of solvation free energy that is reasonably accurate but fast enough to use in molecular dynamics (MD) simulations.
Jorge, Pincay +3 more
core +1 more source
Deep Learning Model for Predicting Solvation Free Energies in Generic Organic Solvents [PDF]
, 2019 Prediction of aqueous solubilities or hydration free energies is an extensively studied area in machine learning applications on chemistry since water is the sole solvent in the living system.
Younjoon, Jung, Hyuntae, Lim
core +1 more source
Open Chemistry, 2019 The mechanism of the adsorption and grafting of diazonium cations onto the surface of graphyne and graphdiyne was investigated using Density Functional Theory (DFT).
Berisha Avni
doaj +1 more source
Eplerenone ethanol solvate [PDF]
Acta Crystallographica Section E Structure Reports Online, 2008 EPLERENONE [SYSTEMATIC NAME: 7α-(methoxy-carbon-yl)-3-oxo-9α,11-ep-oxy-17α-pregn-4-ene-21,17-carbolactone], an aldo-sterone receptor antagonist, crystallizes from ethanol as a monosolvate, C(24)H(30)O(6)·C(2)H(6)O. The eplerenone mol-ecule has two five-membered rings, three six-membered rings and one three-membered ring.
Duan-Jun Xu +4 more
openaire +3 more sources
Calpain small subunit homodimerization is robust and calcium‐independent
FEBS Letters, EarlyView.Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy +4 more
wiley +1 more source
MoleculesAmong azobenzene derivatives, azothiophenes represent a relatively recent family of compounds that exhibit similar characteristics as dyes and photoreactive systems.
Laura Vautrin +5 more
doaj +1 more source
Polyelectrolyte association and solvation [PDF]
The Journal of Chemical Physics, 2018 There has been significant interest in the tendency of highly charged particles having the same charge to form dynamic clusters in solution, but an accepted theoretical framework that can account for this ubiquitous phenomenon has been slow to develop. The theoretical difficulties are especially great for flexible polyelectrolytes due to the additional
Alexandros Chremos, Jack F. Douglas
openaire +2 more sources
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
FEBS Letters, EarlyView.Biomolecular condensates formed by fused in sarcoma (FUS) are dissolved by high ATP concentrations yet persist in cells. Using a reconstituted system, we demonstrate that valosin‐containing protein (VCP), an AAA+ ATPase, counteracts ATP‐driven dissolution of FUS condensates through its D2 ATPase activity.
Hitomi Kimura +2 more
wiley +1 more source