Results 81 to 90 of about 163,670 (314)

Identification of estrogen receptor α ligands with virtual screening techniques

, 2016
Utilization of computer-aided molecular discovery methods in virtual screening (VS) is a cost-effective approach to identify novel bioactive small molecules. Unfortunately, no universal VS strategy can guarantee high hit rates for all biological targets,
Manivannan, Elangovan, Rauhamäki, Sanna, Huuskonen, Juhani, Niinivehmas, Sanna, Pentikäinen, Olli   +4 more
core   +1 more source

Diversity and complexity in neural organoids

FEBS Letters, EarlyView.
Neural organoid research aims to expand genetic diversity on one side and increase tissue complexity on the other. Chimeroids integrate multiple donor genomes within single organoids. Self‐organising multi‐identity organoids, exogenous cell seeding, or enforced assembly of region‐specific organoids contribute to tissue complexity.
Ilaria Chiaradia, Madeline A. Lancaster
wiley   +1 more source

ProSim: development of a user-friendly molecular modelling package

, 2010
We have developed and tested a user-friendly automated molecular modelling workflow with a web-based interface. The workflow has been tested using protein: drug, enzyme: substrate and lectin: sugar interactions.
Kiss, T., Greenwell, P., Terstyanszky, G., Weingarten, N., Afrough, B., Heindl, H.   +5 more
core  

Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]

, 2008
Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Nacef, Salif, Joulia, Xavier, Korichi, Mourad, Floquet, Pascal, Gerbaud, Vincent, Meniai, A.-Hassan   +5 more
core   +1 more source

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

, 2021
Combined molecular dynamics (MD) and quantum mechanics (QM) simulation procedures have gained popularity in modelling the spectral properties of functional organic molecules.
Michael C., Payne, Lupeng, Yang, Thomas, Penfold, Joshua, Horton, Daniel, Cole   +4 more
core   +1 more source

A fingerprint approach to pioneer structure-based T cell receptor repertoire analysis and specificity prediction

Frontiers in Immunology
IntroductionThe development of cancer immunotherapy has accelerated in recent years. Understanding the specificity of T cell receptors (TCR) for peptides presented by the major histocompatibility complex (pMHC) is a critical step towards improving ...
Francesca Mayol-Rullan, Francesca Mayol-Rullan, Marine Bugnon, Marine Bugnon, Marta A. S. Perez, Marta A. S. Perez, Vincent Zoete, Vincent Zoete   +7 more
doaj   +1 more source

Hyperosmotic stress induces PARP1‐mediated HPF1‐dependent mono(ADP‐ribosyl)ation

FEBS Letters, EarlyView.
Sorbitol‐induced hyperosmotic stress rapidly induces reversible mono(ADP‐ribosyl)ation (MARylation) on PARP1 without the signs of genotoxic signaling. We show that PARP1 autoMARylation is HPF1 dependent and forms hydroxylamine‐resistant O‐glycosidic linkages.
Anna Georgina Kopasz, Mihály Mérey, Rebeka Vásárhelyi, Ramóna Pék, Victor Imburchia, László Henn, Adrián Kószó, Nicholas D. Lakin, Ivan Ahel, Sébastien Huet, Ágnes Czibula, Gyula Timinszky   +11 more
wiley   +1 more source

Toward a Theoretical Understanding of the Corrosion Inhibitive Performance on Iron Surface by Some Macrocyclic Polyether Compounds Containing 1, 3, 4-thiadiazole Entity

International Journal of Electrochemical Science, 2018
The corrosion inhibitive performance, in acidic medium, of macrocyclic polyether compounds: 1-MCTH, 2-MCTH and their protonated forms, was studied on the basis of their degree of planarity, global and local electronic proprieties as well as their ...
A. Mahsoune, K. Sadik, M. Elalaoui Belghiti, I. Bahadur, A. Aboulmouhajir   +4 more
doaj   +1 more source

The ubiquitin ligase RNF115 is required for the clearance of damaged lysosomes

FEBS Letters, EarlyView.
Upon lysosomal rupture, an E3 ubiquitin ligase RNF115 translocates from the cytosol to the damaged lysosomal membrane. Moreover, RNF115 depletion impairs the clearance of damaged lysosomes, identifying it as a key regulator of lysosomal quality control.
Sae Nakanaga, Toshiki Takahashi, Akiko Kuma, Hiroyuki Kawahara   +3 more
wiley   +1 more source

Molecular modelling of fentanyl analogs

Journal of the Serbian Chemical Society, 2004
Fentanyl is a highly potent and clinically widely used narcotic analgesic. A large number of its analogs have been synthesized, some of which (sufentanil and alfentanyl) are also in clinical use. Theoretical studies, in recent years, afforded a better understanding of the structure-activity relationships of this class of opiates and allowed insight ...
openaire   +3 more sources