Results 141 to 150 of about 34,759 (340)

An unexpected alternative viologen electron mediator site in tungsten‐containing formate dehydrogenase

FEBS Letters, EarlyView.
An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley   +1 more source

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

, 2019
Deep learning has acquired considerable momentum over the past couple of years in the domain of de-novo drug design. Particularly, transfer and reinforcement learning have demonstrated the capability of steering the generative process towards chemical ...
Esben Jannik, Bjerrum, Christian, Tyrchan, Panagiotis-Christos, Kotsias, Ola, Engkvist, Josep, Arús-Pous, Hongming, Chen   +5 more
core   +1 more source

On the neighbourhood degree sum-based Laplacian energy of graphs

Kuwait Journal of Science
A useful extension of the Laplacian matrix is proposed here and the corresponding modification of the Laplacian energy (LE) is presented. The neighbourhood degree sum-based Laplacian energy (LNE) is produced by means of the eigenvalues of the newly ...
doaj   +1 more source

Leveraging molecular descriptors and explainable machine learning for monomer conversion prediction in photoinduced electron transfer-reversible addition-fragmentation chain transfer polymerization

Scientific Reports
This study presents a molecular descriptor-based machine learning (ML) architecture for predicting monomer conversion in photoinduced electron transfer-reversible addition-fragmentation chain transfer (PET-RAFT) polymerization systems. Unlike traditional
Berna Alemdag, Azra Kocaarslan, Gözde Kabay   +2 more
doaj   +1 more source

Cell geometry and membrane protein crowding constrain Escherichia coli growth rate, overflow metabolism, respiration, and maintenance energy

FEBS Letters, EarlyView.
The physical dimensions and shape of bacterial cells define the surface area available to acquire nutrients and the volume available for synthesizing proteins and DNA. Here, we use computational systems biology to decode the importance of cell geometry as a major determinant of prokaryotic phenotype, including growth rate and metabolic efficiency. This
Ross P. Carlson, Tomáš Gedeon, Mauricio Garcia Benitez, Campbell Putnam, William R. Harcombe, Radhakrishnan Mahadevan, Ashley E. Beck   +6 more
wiley   +1 more source

Quantitative Structure-Property Relationship (QSPR) Study on the Complex Compounds Formed From Gadolinium(III) with Dibutyl Dithiophosphate Derivatives Ligands Based on Molecular Descriptors

, 2021
Nurdeni Nurdeni, Atje Setiawan Abdullah, Budi Nurani Ruchjana, Anni Anggraeni, Annisa Nur Falah, Muhayatun Santoso, Amirah Faizah Abdul Muthalib, Husein H. Bahti   +7 more
openalex   +1 more source

Electron transfer between complexes III and IV in S. cerevisiae mitochondrial membranes

FEBS Letters, EarlyView.
Mitochondrial oxidative phosphorylation in S. cerevisiae mitoplasts is limited by complex IV catalytic capacity, rather than two‐dimensional cytochrome c diffusion. At physiological cytochrome c : supercomplex ratios at salinity equivalent to that of 20 mm monovalent salt, activity is maximized, indicating that this low ionic strength accurately mimics
Ana Paula Lobez, Mikael Oliveberg, Peter Brzezinski   +2 more
wiley   +1 more source

How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space

, 2016
Different molecular descriptors capture different aspects of molecular structures, but this effect has not yet been quantified systematically on a large scale.
Meir Glick (118497), Sai Chetan K. Sukuru (1698202), Jeremy L. Jenkins (1773163), John W. Davies (515648), Andreas Bender (192334), Josef Scheiber (2375065)   +5 more
core   +1 more source

Molecular Descriptors, Structure Generation, and Inverse QSAR/QSPR Based on SELFIES [PDF]

, 2023
Hiromasa Kaneko
openalex   +1 more source

Evaluation of chirality descriptors derived from SMILES heteroencoders

Journal of Cheminformatics
Molecular representations of chirality, derived from latent space vectors (LSVs) of SMILES heteroencoders, were explored to train machine learning models to predict chiral properties, and were compared to conventional circular fingerprints.
Natalia Baimacheva, Xinyue Gao, Joao Aires-de-Sousa   +2 more
doaj   +1 more source