Results 21 to 30 of about 163,670 (314)

Proposal of selective inhibitor for bacterial zinc metalloprotease: Molecular mechanics and ab initio molecular orbital calculations [PDF]

, 2022
The zinc metalloprotease pseudolysin (PLN) secreted from Pseudomonas aeruginosa degrades extracellular proteins to produce bacterial nutrition, and various types of PLN inhibitors have been developed to suppress the bacterial growth.
Sylte, Ingebrigt, Kurita, Noriyuki, Imai, Kyohei, Saito, Rysouke, Sugiyama, Satoshi, Ezawa, Takyua   +5 more
core   +1 more source

Multiscale Molecular Modelling of ATP-fueled Supramolecular Polymerisation and Depolymerisation

, 2020
Fuel-regulated self-assembly is a key principle by which Nature creates spatiotemporally controlled materials and dynamic molecular systems that are in continuous communication (molecular exchange) with the external environment.
Giovanni M., Pavan, Luca, Pesce, Subi J., George, Claudio, Perego, Riccardo, Capelli   +4 more
core   +1 more source

Molecular Models of Nanodiscs

Journal of Chemical Theory and Computation, 2015
Nanodiscs are discoloidal protein-lipid particles that self-assemble from a mixture of lipids and membrane scaffold proteins. They form a highly soluble membrane mimetic that closely resembles a native-like lipid environment, unlike micelles. Nanodiscs are widely used for experimental studies of membrane proteins.
Iwona, Siuda, D Peter, Tieleman
openaire   +2 more sources

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

, 2022
It has been increasingly common to investigate dynamic and thermodynamic properties of green solvents at atomistic scales with molecular simulation. These designed solvents such as ionic liquids are often highly charged species, which pose a problem for ...
Payam , Kalhor, Lei, Zheng, Zhirong, Liu, Zhihao, Gong, Zhe, Huai, Zhaoxi, Sun   +5 more
core   +1 more source

Influence of Magnetic Field on Atrazine Adsorption and Degradation by Ferroxite and Hematite

Magnetism
This study approaches the characterization of Ferroxite and Hematite and the test of their magnetic properties on the degradation and adsorption of Atrazine, an herbicide of the triazine class.
Marcos Antônio Sousa, Mateus Aquino Gonçalves, Thais Aparecida Sales, Jessica Boreli dos Reis Lino, Stéfany Gonçalves de Moura, Joaquim Paulo da Silva, Teodorico Castro Ramalho   +6 more
doaj   +1 more source

3D QSAR of Pyrrolo Pyrimidine and Thieno Pyrimidines as Human Thymidylate Synthase Inhibitors

E-Journal of Chemistry, 2012
Thymidylate synthase (TS) is a crucial enzyme for DNA biosynthesis and many nonclassical lipophilic antifolates targeting this enzyme are quite efficient and encouraging as antitumor drugs.
K. Meena Kumari, L. Yamini, M. Vijjulatha   +2 more
doaj   +1 more source

Controlling Nuclear NF-κB Dynamics by β-TrCP—Insights from a Computational Model

Biomedicines, 2019
The canonical nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling pathway regulates central processes in mammalian cells and plays a fundamental role in the regulation of inflammation and immunity. Aberrant regulation of
Uwe Benary, Jana Wolf
doaj   +1 more source

Green and Cost-Effective Synthesis of Sulfamidophosphonates Using ZnO Nanoparticles as Catalyst

Engineering Proceedings, 2023
A simple and efficient protocol for the one-pot three-component synthesis of structurally diverse sulfamidophosphonates from the condensation of sulfanilamide, aldehydes, and triethylphosphite in ethanol using ZnO nanoparticles as catalysts under ...
Rayenne Redjemia, Malika Berredjem, Rania Bahadi   +2 more
doaj   +1 more source

Targeting the conserved active site of splicing machines with specific and selective small molecule modulators

Nature Communications
The self-splicing group II introns are bacterial and organellar ancestors of the nuclear spliceosome and retro-transposable elements of pharmacological and biotechnological importance.
Ilaria Silvestri, Jacopo Manigrasso, Alessandro Andreani, Nicoletta Brindani, Caroline Mas, Jean-Baptiste Reiser, Pietro Vidossich, Gianfranco Martino, Andrew A. McCarthy, Marco De Vivo, Marco Marcia   +10 more
doaj   +1 more source

Modeling unveils sex differences of signaling networks in mouse embryonic stem cells

Molecular Systems Biology, 2023
For a short period during early development of mammalian embryos, both X chromosomes in females are active, before dosage compensation is ensured through X‐chromosome inactivation.
Zeba Sultana, Mathurin Dorel, Bertram Klinger, Anja Sieber, Ilona Dunkel, Nils Blüthgen, Edda G Schulz   +6 more
doaj   +1 more source