Results 81 to 90 of about 4,096,407 (285)

Directed evolution of enzymes at the crossroads of tradition and innovation

FEBS Open Bio, EarlyView.
An iterative cycle of data‐driven enzyme optimization comprising four stages: genetic diversification of a template enzyme, expression of protein variants, high‐throughput evaluation, and machine‐learning‐guided redesign of the next variant library.
Maria Tomkova, Andrej Mirossay, Erik Sedlak   +2 more
wiley   +1 more source

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules [PDF]

, 2014
We present four models of solution free-energy prediction for druglike molecules utilizing cheminformatics descriptors and theoretically calculated thermodynamic values.
van Mourik, Tanja, James L. McDonagh, Tanja van Mourik (473039), De Ferrari, Luna; id_orcid, McDonagh, James L, Neetika Nath, John B. O. Mitchell, Neetika Nath (569834), De Ferrari, Luna, Luna De Ferrari (1312536), John B. O. Mitchell (22057), McDonagh, James, James L. McDonagh (1312533), Luna De Ferrari, Tanja van Mourik, Mitchell, John B O, Nath, Neetika, Mitchell, John B. O.   +17 more
core   +1 more source

Guiding AlphaFold to predict how Munc13‐1 opens Syntaxin‐1

FEBS Open Bio, EarlyView.
The syntaxin‐1 Habc‐domain (orange), linker (pink) and SNARE motif (yellow) form a closed conformation that binds to Munc18‐1 (violet) and is opened by the Munc13‐1 MUN domain (cyan) to form the SNARE complex that triggers neurotransmitter release.
Madhurima Chattopadhyay, Junjie Xu, Josep Rizo   +2 more
wiley   +1 more source

Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research

, 2007
Although much has been discovered, discussed and written as to problems ofcontamination by various military unique compounds, particularly by the nitrogen basedenergetics (NOCs), remaining problems dictate further evaluation of actual and potentialrisk ...
Mohammad M. Qasim, Brett Moore, Leonid Gorb, Jerzy Leszczynski, Patricia Honea, Lyssa Taylor   +5 more
core   +1 more source

Small RNA pathways in mammalian oocytes

FEBS Open Bio, EarlyView.
Three distinct small RNA pathways operate in mammalian oocytes: RNAi interference (RNAi), the microRNA (miRNA) pathway, and the PIWI‐associated RNA (piRNA) pathway. These pathways use small RNAs to guide sequence‐specific repression and contribute to oocyte biology by targeting genes and mobile elements or appear insignificant since different ...
Petr Svoboda, Josef Pasulka
wiley   +1 more source

Computational Chemistry for Kids

CHIMIA, 2000
This article aims to show that computational chemistry is not exclusively restricted to molecular energy and structure calculations but also includes chemical process control and reaction simulation.
Olivier Naef
doaj  

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source

MagmaFlow: A desktop platform for artificial intelligence‐driven expression analysis

FEBS Open Bio, EarlyView.
MagmaFlow is a free, no‐code platform for gene expression analysis. It generates interactive volcano plots, links genes to literature, pathways, and diseases, prioritizes candidates using millions of publications, identifies affected biological processes, builds network diagrams, and exports publication‐ready figures and reports for macOS and Windows ...
Carlos E. Buss, Ao Li, Eduardo H. Gilglioni, Mayank Bansal, Sumeet Pal Singh, Latifa Bakiri, Alessandra K. Cardozo, Esteban N. Gurzov   +7 more
wiley   +1 more source

A new flow chip in combination with multiphoton microscopy as a protocol for longitudinal 3D imaging of tissue calcification under shear stress

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, Aaron D. Morgan, Ignas Čiurlionis, Christian Böhm, Stefan Jockenhövel, Willi Jahnen‐Dechent, Marc A. M. J. van Zandvoort   +6 more
wiley   +1 more source

ichor: A Python library for computational chemistry data management and machine learning force field development [PDF]

We present ichor, an open-source Python library that simplifies data management in computational chemistry and streamlines machine learning force field development. Ichor implements many easily extendable file management tools, in addition to a lazy file
Paul, Popelier, Yulian, Manchev
core   +2 more sources