Results 91 to 100 of about 153,560 (299)

Impact of Solvation on the Structure and Reactivity of the Co3O4 (001)/H2O Interface: Insights From Molecular Dynamics Simulations

Frontiers in Energy Research, 2020
The spinel Co3O4 has many beneficial properties for potential use in catalysis. In operando, water is always present and alters the properties of the catalyst.
T. Kox, E. Spohr, E. Spohr, S. Kenmoe
doaj   +1 more source

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, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Estudo da estrutura e da solvatação do HNP-3, um antibiótico natural, por dinâmica molecular Study of the structure and solvation of the HNP-3, a natural antibiotic, by molecular dynamics

Química Nova, 2004
The structure and hydration of the HNP-3 have been derived from molecular dynamics data using root mean square deviation, radial and energy distributions. Three antiparallel beta sheets were found to be preserved.
Adriana M. Namba, Léo Degrève
doaj   +1 more source

Application of the level-set method to the implicit solvation of nonpolar molecules

, 2008
A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model (Dzubiella, Swanson, and McCammon, Phys. Rev. Lett. {\bf 104}, 527 (2006) and J.
Allen M. P., Angenent S. B., Bo Li, J. Andrew McCammon, Joachim Dzubiella, Kreyszig E., Li-Tien Cheng, Osher S., Sethian J. A.   +8 more
core   +1 more source

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source

Valosin‐containing protein counteracts ATP‐driven dissolution of FUS condensates through its ATPase activity in vitro

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, Shin‐ichi Tate, Kyota Yasuda   +2 more
wiley   +1 more source

A Universal Method for Achieving Ultra‐Low Contact Resistances in Organic Electrochemical Transistors

Advanced Materials Interfaces
Organic ElectroChemical Transistors (OECTs) are intensively studied for enabling their use in organic bioelectronics, neuromorphic systems, and biosensors.
Luis‐Abraham Lozano‐Hernández, Patrice Rannou, Yvan Bonnassieux, Sébastien Sanaur   +3 more
doaj   +1 more source

Quasi-chemical study of Be$^{2+}$(aq) speciation

, 2003
Be$^{2+}$(aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically.
Alderighi, Becke, Breneman, Bruno, D Asthagiri, Fontenot, Frisch, Grabowski, Hashimoto, Kresse, Kresse, Kresse, Lawrence R Pratt, Marcos, Marcus, Markham, Martin, Marx, Marx, Marx, Paulaitis, Pearson, Pratt, Probst, Probst, Rempe, Rempe, Sanner, Stefanovich, Tissandier, Vanderbilt, Yoon   +31 more
core   +2 more sources

solvation

, 2014
Citation: 'solvation' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.S05747 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Hyperosmotic stress induces PARP1‐mediated HPF1‐dependent mono(ADP‐ribosyl)ation

FEBS Letters, EarlyView.
Sorbitol‐induced hyperosmotic stress rapidly induces reversible mono(ADP‐ribosyl)ation (MARylation) on PARP1 without the signs of genotoxic signaling. We show that PARP1 autoMARylation is HPF1 dependent and forms hydroxylamine‐resistant O‐glycosidic linkages.
Anna Georgina Kopasz, Mihály Mérey, Rebeka Vásárhelyi, Ramóna Pék, Victor Imburchia, László Henn, Adrián Kószó, Nicholas D. Lakin, Ivan Ahel, Sébastien Huet, Ágnes Czibula, Gyula Timinszky   +11 more
wiley   +1 more source