Inverse Design of Molecular Qudits for Quantum Circuitry
Sign Up to like & getrecommendations! Published in 2025 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.5c00298
Abstract: The development of molecular quantum bits (qubits) for quantum information processing is a lofty goal. While many contemporary works investigate their potential for error correction, fault-tolerance, memories, etc., there is still a lack of experimental… read more here.
Keywords: molecular qudits; inverse design; spin; quantum circuitry ... See more keywords
Design molecular topology for wet-dry adhesion.
Sign Up to like & getrecommendations! Published in 2019 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.9b07522
Abstract: Recent innovations highlight the integration of diverse materials with synthetic and biological hydrogels. Examples include brain-machine interfaces, tissue regeneration, and soft ionic devices. Existing methods of strong adhesion mostly focus on the chemistry of bonds… read more here.
Keywords: chemistry; adhesion; molecular topology; topology ... See more keywords
Enhanced Sampling Aided Design of Molecular Photoswitches.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c04419
Abstract: Advances in the evolving field of atomistic simulations promise important insights for the design and fundamental understanding of novel molecular photoswitches. Here, we use state-of-the-art enhanced simulation techniques to unravel the complex, multistep chemistry of… read more here.
Keywords: sampling aided; design molecular; enhanced sampling; aided design ... See more keywords
Exploring breast cancer treatment paradigms: innovative design, molecular docking and dynamic simulation of LOXL2 inhibitors
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Simulation"
DOI: 10.1080/08927022.2024.2333907
Abstract: ABSTRACT The impact of the LOXL2 enzyme on cell invasion and metastasis is significantly notable in breast cancer (BC), making it a promising therapeutic target in cancer drug discovery. Considering the diverse functions of lysyl… read more here.
Keywords: cancer; breast cancer; loxl2 inhibitors; loxl2 ... See more keywords
Design, molecular docking study of synthesised N-heteroaryl substituted gallamide derivatives and their antibacterial assessment
Sign Up to like & getrecommendations! Published in 2022 at "Natural Product Research"
DOI: 10.1080/14786419.2021.2022662
Abstract: Abstract A series of N-heteroaryl substituted Gallamide derivatives 3a-3g were synthesised and the obtained structures were further confirmed by different spectral studies. For in-vitro antibacterial activity, the synthesised compounds were evaluated against three UTI (Urinary… read more here.
Keywords: molecular docking; design molecular; docking study; substituted gallamide ... See more keywords
Development of gold nanoparticles-aptamer nanocomposite for multiplexed analysis of antibiotics and design of molecular logic gates
Sign Up to like & getrecommendations! Published in 2021 at "Nanotechnology"
DOI: 10.1088/1361-6528/ac2c41
Abstract: The widespread use of antibiotics caused severe problems of antibiotic residues in foodstuffs and water, posing a serious threat to public health and thus urging the development of sensitive, selective, and rapid detection methods for… read more here.
Keywords: gold nanoparticles; design molecular; multiplexed analysis; logic gates ... See more keywords
Design, Molecular Docking, Synthesis, Anticancer and Anti-Hyperglycemic Assessments of Thiazolidine-2,4-diones Bearing Sulfonylthiourea Moieties as Potent VEGFR-2 Inhibitors and PPARγ Agonists
Sign Up to like & getrecommendations! Published in 2022 at "Pharmaceuticals"
DOI: 10.3390/ph15020226
Abstract: Newly designed thiazolidine-2,4-diones 3–7a–c were synthesized, and their anticancer activities were screened against three cancer lines. They showed potent activities against HepG2 compared to the other HCT116 and MCF-7 tumor cell lines. Compounds 7c and… read more here.
Keywords: molecular docking; design molecular; synthesis anticancer; docking synthesis ... See more keywords
Design, Molecular Docking, ADME Analysis and Molecular Dynamics Studies of Novel Acetylated Schiff bases as COX-2 inhibitors
Sign Up to like & getrecommendations! Published in 2020 at "Research Journal of Pharmacy and Technology"
DOI: 10.5958/0974-360x.2020.00342.x
Abstract: Schiff base derivatives have attracted great attention in medicinal and therapeutic importance. The present research article is an attempt to design novel acetylated schiff base derivatives through computational method as potent anti-inflammatory agents. Thirteen analogues… read more here.
Keywords: molecular dynamics; novel acetylated; design molecular; dynamics studies ... See more keywords