Results 171 to 180 of about 3,260,181 (300)

Dimensionality reduction of COSMO-RS molecular descriptor using functional principal component analysis (FPCA) for organic solvent mapping. [PDF]

RSC Adv
Ramirez Cardenas LE, Ouaret R, Gerbaud V, Rodriguez Donis I, Thiebaud-Roux S.   +4 more
europepmc   +1 more source

Artificial molecular machines and motors—Design and control of nanoscale motion

FEBS Letters, EarlyView.
Molecules are constantly moving because of thermal fluctuations, but random motion alone cannot be exploited to perform directional tasks. Artificial molecular machines use chemical, electrical, or light energy to bias this motion. Molecular shuttles, rotary motors, and supramolecular pumps illustrate how nanoscale movement can be controlled and ...
Leonardo Andreoni, Alberto Credi
wiley   +1 more source

Graph energy-A useful molecular structure-descriptor

, 2003
1309-1311The energy E(G) of a graph G is, by definition, equal to the sum of absolute values of the eigenvalues of G. The motivation for such a definition comes from molecular orbital theory, where E(G) pertains to the total π-electron energy of the ...
Gutrnan, Ivan, Vidovic, Dusica, Cmiljanovic, Natasa, Milosavljevic, Svetlana, Radenkovic, Slavko   +4 more
core  

MolAI: A Deep Learning Framework for Data-Driven Molecular Descriptor Generation and Advanced Drug Discovery Applications. [PDF]

J Chem Inf Model
Mahdizadeh SJ, Eriksson LA.
europepmc   +1 more source

Untargeted Molecular Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility-Mass Spectrometry. [PDF]

Anal Chem, 2018
Nichols CM, Dodds JN, Rose BS, Picache JA, Morris CB, Codreanu SG, May JC, Sherrod SD, McLean JA.   +8 more
europepmc   +1 more source

The heterodimeric amino acid transporters (HAT) of the SLC7/SLC3 family: A structure−function relationships and relevance to human pathology

FEBS Letters, EarlyView.
Heterodimeric amino acid transporters consist of SLC7 and SLC3 family proteins arranged in a conserved structural organization. They regulate nutrient transport across cell membranes, supporting essential cellular functions. These transporters also contribute to xenobiotic/drug uptake and distribution.
Mariafrancesca Scalise, Tiziano Mazza, Raffaella Scanga, Lara Console, Michele Galluccio, Cesare Indiveri   +5 more
wiley   +1 more source

N-Heterocyclic Carbenes: A Benchmark Study on their Singlet-Triplet Energy Gap as a Critical Molecular Descriptor. [PDF]

Chemphyschem
Zois KP, Danopoulos AA, Tzeli D.
europepmc   +1 more source

Leucine‐rich glioma inactivated 1 (LGI1) is a ganglioside‐binding protein

FEBS Letters, EarlyView.
Neuronal hyperexcitability associated with a decrease/absence of the extracellular protein LGI1 has been suggested to be primarily due to the downregulation of Kv1 channel expression. The molecular mechanisms underlying this decrease have not yet been elucidated.
Kévin Debreux, Christian Lévêque, Fodil Azzaz, Marion Sangiardi, Sarosh R Irani, Michael Seagar, Jacques Fantini, Oussama El Far   +7 more
wiley   +1 more source

A context‐dependent modulatory role for eIF6 in acquired resistance to vemurafenib in melanoma

FEBS Letters, EarlyView.
Acquired resistance to vemurafenib upregulates the translation factor eIF6 in melanoma cells. Silencing eIF6 in resistant cells reduces proliferation and partially restores drug sensitivity, whereas its overexpression increases sensitivity across melanoma lines regardless of BRAF status, via modulation of mTOR, S6K, and MAPK signaling.
George Kyriakopoulos, Antonia Petropoulou, Alexandra Anastogianni, Angelina Bania, Vassilis Stamatakis, Argyris Alexiou, Chi‐Ping Day, Glenn Merlino, Katerina Grafanaki, Constantinos Stathopoulos   +9 more
wiley   +1 more source

An Alignment-Free, Property-Dependent, Spectral Descriptor of Molecular Surfaces

Constructing numerical descriptors that capture a molecule’s structure, electronic, and physicochemical properties is a fundamental challenge of molecular representation for cheminformatics and chemical machine learning.
Tehrani, Alireza
core