Results 191 to 200 of about 17,737,336 (290)

From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem explorer prototype.

Faraday Discuss
List NH, Gómez S, Ibele LM, Curchod BFE, Avagliano D.   +4 more
europepmc   +1 more source

Computational Methods for Molecular Dynamics of Supercooled Water Between 200 and 273 K. [PDF]

Entropy (Basel)
Carrascoza F, Gorzelanczyk K, Blazewicz J.   +2 more
europepmc   +1 more source

Identifying and characterising a plant GH1 β‐glucosidase that exhibits hydrolytic activity on N‐linked glucopyranoside

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, Carlotta Chiesa, Maher Abou Hachem, Ditte Hededam Welner   +3 more
wiley   +1 more source

Limitations of MRSF-TDDFT for Applications in Photochemistry. [PDF]

J Phys Chem Lett
Janoš J, Orr-Ewing AJ, Curchod BFE, Slavíček P.   +3 more
europepmc   +1 more source

Structural studies and functional engineering of NanX: an anhydro‐sialic acid transporter from Escherichia coli

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, Kelsi R. Hall, Zachary D. Tillett, Liam S. Turk, James S. Davies, Michael J. Currie, Hamish G. Brown, Sepideh Valimehr, Peter D. Mace, Andrew E. Whitten, Santosh Panjikar, Eric Hanssen, Rachel A. North, Renwick C.J. Dobson   +13 more
wiley   +1 more source

Modeling Reactions on the Solid-Liquid Interface with Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics. [PDF]

J Phys Chem C Nanomater Interfaces
Corrigan Grove RA, Kleiner KG, Finkelstein J, Matanovic I, Wall ME, Jones TE, Niklasson AMN, Negre CFA.   +7 more
europepmc   +1 more source

In silico and in vitro exploration of a tyrosinase for biocatalytic production of catechols

FEBS Open Bio, EarlyView.
Tyrosinase from Ralstonia pseudosolanacearum is a promising biocatalyst for producing valuable catechols from monophenol substrates. This tyrosinase is uniquely suited to this due to its high monophenolase : diphenolase ratio. We combined in silico docking and in vivo kinetic characterisation of this tyrosinase with 11 industrially relevant monophenols,
James Britton, Fang Zhao, Reeta Davis, Meg Walsh, Kevin E O'Connor, David O'Connell, Tanja Narancic   +6 more
wiley   +1 more source

Elucidating the toxicogenomic mechanisms of DBP exposure on Hepatocellular carcinoma through network toxicology and molecular docking analysis. [PDF]

PLoS One
Dai D, Yang N, Liu F, Chen X.
europepmc   +1 more source

Purification and preparation of Marchantia polymorpha Auxin Response Factor 2 for phase separation studies

FEBS Open Bio, EarlyView.
We describe detailed protocols for the purification and preparation of Marchantia polymorpha Auxin Response Factor 2 (MpARF2). This protein is fused to an MBP solubility tag and an mNG fluorescent tag and is purified from Escherichia coli. The presented procedures make it possible to study MpARF2 assemblies, which could arise from phase separation ...
Bas Janssen, Robin Romein, Willy A. M. van den Berg, Simon Lindhoud, Jan Willem Borst, Carlo P. M. van Mierlo   +5 more
wiley   +1 more source

In Vitro Antioxidant Activity and Dual-Target Inhibitory Effects of Dipyridamole on α-Amylase and α-Glucosidase: Molecular Mechanisms and Molecular Dynamics Simulations. [PDF]

Biomolecules
Zhao C, Liu H, Shu Y, Wei J, Feng R, Chen L, Bai H, Wang J, Shi D.   +8 more
europepmc   +1 more source