Results 111 to 120 of about 14,800,833 (304)

Characterization of Ligand Binding to GPCRs Through Computational Methods

, 2017
The recent increase in available G protein-coupled receptor structures now contributes decisively to the structure-based ligand design. In this context, computational approaches in combination with medicinal chemistry and pharmacology are extremely ...
Silvana Vasile, Vasile, Silvana,, Jespers, Willem,, Hugo Gutiérrez-de-Terán, Mauricio Esguerra, Sallander, Jessica,, Oliveira, Ana,, Åqvist, Johan,, Ana Oliveira, Willem Jespers, Jessica Sallander, Johan Åqvist, Gutiérrez-de-Terán, Hugo,, Esguerra, Mauricio,   +13 more
core   +1 more source

Evolution‐guided yeast complementation reveals functional differences in human PSPH variants

FEBS Open Bio, EarlyView.
Ancient genomes can help guide which human genetic variants are tested experimentally. This study applies that idea to PSPH, a gene involved in serine biosynthesis, and uses high‐throughput yeast complementation to compare variant function. The findings reveal measurable differences among selected alleles and illustrate the value of evolution‐guided ...
Mauricio Campa‐Álvarez, Diana Ascencio, Miguel Vallebueno‐Estrada, Eduardo González‐Orozco, Christian Eduardo Martínez‐Guerrero, Rafael Montiel, Alexander DeLuna   +6 more
wiley   +1 more source

A Verification Suite of Test Cases for the Barotropic Solver of Ocean Models

Journal of Advances in Modeling Earth Systems
The development of any atmosphere or ocean model warrants a suite of test cases (TCs) to verify its spatial and temporal discretizations, order of accuracy, stability, reproducibility, portability, scalability, etc.
Siddhartha Bishnu, Mark R. Petersen, Bryan Quaife, Joseph Schoonover   +3 more
doaj   +1 more source

TimeGPT’s Potential in Cryptocurrency Forecasting: Efficiency, Accuracy, and Economic Value

Forecasting
Accurate and efficient cryptocurrency price prediction is vital for investors in the volatile crypto market. This study comprehensively evaluates nine models—including baseline, zero-shot, and deep learning architectures—on 21 major cryptocurrencies ...
Minxing Wang, Pavel Braslavski, Dmitry I. Ignatov   +2 more
doaj   +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

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

Large Scale Structural Optimization: Computational Methods and Optimization Algorithms

, 2001
Summarization: The objective of this paper is to investigate the efficiency of various optimization methods based on mathematical programming and evolutionary algorithms for solving structural optimization problems under static and seismic loading ...
Nikolaos D. Lagaros, Y. Tsompanakis, M. Papadrakakis, V. Plevris, Tsompanakis, Y, Papadrakakis, M, Lagaros, ND, Plevris, V   +7 more
core   +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

Computational study of the structure of indium alloys at low temperatures using ab initio methods [Presentation]

Presentation for the thesis "Computational Study of the Structure of Indium Alloys at Low Temperatures Using ab initio Methods."KEYWORDS: Density Functional Theory, Solid State Physics, Computational ...
Shin, Hongsik (Jay)
core   +2 more sources

What Drives Multi-Chain Crypto Forecasting: Model Choice, Feature Selection, and Transferability

Mathematics
Increasingly shaped by heterogeneous on-chain activity rather than a single shared market process, this study investigates 7-day-ahead forecasting using 147 market and on-chain indicators across eight major blockchain ecosystems from October 2023 to ...
Mingxing Wang, Yufeng Xiao, Pavel Braslavski, Dmitry I. Ignatov   +3 more
doaj   +1 more source