Results 101 to 110 of about 11,200,517 (250)

Exploring Macrocyclic Chemical Space: Strategies and Technologies for Drug Discovery

Pharmaceuticals
Macrocycles have emerged as significant therapeutic candidates in drug discovery due to their unique capacity to target complex and traditionally inaccessible biological interfaces.
Taegwan Kim, Eunbee Baek, Jonghoon Kim
doaj   +1 more source

Optimizing photoexcitation conditions for time‐resolved X‐ray solution scattering experiments

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering (TR‐XSS) is a powerful technique to visualize how proteins change their structure in real time after light activation. Selecting the right laser photoexcitation conditions—fluence, excitation geometry, and sample refresh rate—is critical to maximize the experimental signal while avoiding unwanted side effects ...
Matteo Levantino
wiley   +1 more source

Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW

npj Computational Materials
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting temperatures.
Li-Fang Zhu, Fritz Körmann, Qing Chen, Malin Selleby, Jörg Neugebauer, Blazej Grabowski   +5 more
doaj   +1 more source

Comprehensive and Dedicated Metrics for Evaluating AI-Generated Residential Floor Plans

Buildings
In response to the growing importance of AI-driven residential design and the lack of dedicated evaluation metrics, we propose the Residential Floor Plan Assessment (RFP-A), a comprehensive framework tailored to architectural evaluation.
Pengyu Zeng, Jun Yin, Yan Gao, Jizhizi Li, Zhanxiang Jin, Shuai Lu   +5 more
doaj   +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

Accelerating point defect photo-emission calculations with machine learning interatomic potentials

npj Computational Materials
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spectra of atomic or molecular emitters with ab initio accuracy. By replacing
Kartikeya Sharma, Antoine Loew, Haiyuan Wang, Fredrik A. Nilsson, Manjari Jain, Miguel A. L. Marques, Kristian S. Thygesen   +6 more
doaj   +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

A Form-Finding and Multi-Objective Optimization Approach for Discrete Shell Design Studies

Journal of Architectural Sciences and Applications
This study presents an adaptive computational technique that applies form-finding, assesses structural performance, and optimizes architectural form and production cost for discrete shell design.
Arda Ağırbaş, Seçkin Kutucu
doaj   +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

Tacit learning in an extended interior design studio [PDF]

5th DRS Learn X Design International Conference for Design Education Researchers: Insider Knowledge, 9-12 July 2019, METU, Ankara202403 bckwVersion of RecordSelf ...
Venkatesh, A, Ma, H
core   +1 more source