scholarly journals In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor–Acceptor Stenhouse Adducts

2021 ◽  
Author(s):  
David M. Sanchez ◽  
Umberto Raucci ◽  
Todd J. Martínez
Keyword(s):  
In Silico ◽  
Conical Intersection ◽  
Donor Acceptor

scholarly journals Unveiling the nature of supramolecular crown ether–C60 interactions

2015 ◽  
Vol 6 (8) ◽  
pp. 4426-4432 ◽  
Author(s):  
Luis Moreira ◽  
Joaquín Calbo ◽  
Rafael M. Krick Calderon ◽  
José Santos ◽  
Beatriz M. Illescas ◽  
...  
Keyword(s):  
Crown Ether ◽  
In Silico ◽  
Donor Acceptor

Preparation of exTTF-(crown ether)2 receptors, which host C60, to understand the nature of the fullerene–crown ether interaction. A combination of experimental and in silico studies suggest that it results from the interplay of donor–acceptor, ð–ð , n–ð and CH•••ð interactions.

Quinoline-3-Carboxylic Acids “DNA Minor Groove-Binding Agent

2021 ◽  
Vol 21 ◽  
Author(s):  
Priyank Purohit ◽  
Ravi K. Mittala ◽  
Kavita Khatanac
Keyword(s):  
In Silico ◽  
Minor Groove ◽  
Quinoline Derivative ◽  
Mechanistic Study ◽  
Published Data ◽  
Hydrogen Bond Donor ◽  
Dna Minor Groove ◽  
In Silico Study ◽  
Donor Acceptor

Background: The lead compounds from the series of 2, 4-disubstituted quinoline-3-carboxylic acid derivatives were selected for the in-silico mechanistic study. The compounds were found selective and potent for the cancer cell. Moreover, the relevant ADME in-silico data also support the safety of lead. Objective- The objective of the study is to correlate the interaction of DNA and quinoline derivative, which was reported with the fluorescence microscopy images of cells in-vitro data in the recently published data. Methods: The detailed interaction study with the DNA dodecanucleotide sequenced d(CGCGAATTCGCG) shows the present lead bounds with the A/T minor groove region of a B-DNA duplex through important major and minor hydrogen-bonds. Result: The present in-silico study supports the interactions of the drug with DNA with sufficient binding interactions and energy. The present study also gives vital information related to the mechanism of drug action, which was initially declared as a DNA targeting molecule through a fluorescence based target study. Conclusion: The substitution at 2nd position (the carbonyl group) of the lead was revealed as a hydrogen bond donor/acceptor for the adenine and guanine nucleic acid-base pair. The in-silico prediction also confirmed the interaction pattern of the lead with the DNA, which will be further utilized for drug development.

scholarly journals Two-dimensional electronic spectroscopy reveals ultrafast dynamics at a conical intersection in an organic photovoltaic material

2019 ◽  
Vol 205 ◽  
pp. 06014
Author(s):  
Ephraim Sommer ◽  
Antonietta De Sio ◽  
Elena Mena-Osteritz ◽  
Peter Bäuerle ◽  
Christoph Lienau
Keyword(s):  
Organic Solar Cells ◽  
Charge Separation ◽  
Electronic Spectroscopy ◽  
Organic Photovoltaic ◽  
Conical Intersection ◽  
Ultrafast Dynamics ◽  
Two Dimensional ◽  
Initial Charge ◽  
Donor Acceptor ◽  
Photovoltaic Material

Two-dimensional electronic spectroscopy with sub-10-fs time resolution reveals signatures of vibronic coupling and wavepacket motion through a conical intersection in the initial charge separation dynamics of an acceptor-donor-acceptor oligomer thin film for organic solar cells.

Evidence of a donor-acceptor type transition in CuGaSe2

1980 ◽  
Vol 41 (7) ◽  
pp. 707-712 ◽  
Author(s):  
A. Poure ◽  
G. Aguero ◽  
G. Masse ◽  
J.P. Aicardi
Keyword(s):  
Type Transition ◽  
Donor Acceptor

A systematic review with in silico analysis on transcriptomic profile of gallbladder carcinoma

2020 ◽  
Vol 47 (6) ◽  
pp. 398-408
Author(s):  
Sonam Tulsyan ◽  
Showket Hussain ◽  
Balraj Mittal ◽  
Sundeep Singh Saluja ◽  
Pranay Tanwar ◽  
...  
Keyword(s):  
Systematic Review ◽  
Gallbladder Carcinoma ◽  
In Silico ◽  
In Silico Analysis ◽  
Transcriptomic Profile ◽  
Silico Analysis

Common and well-documented Allele List: unverzichtbares Hilfsmittel für die moderne HLA-Typisierung

2019 ◽  
Vol 9 (04) ◽  
pp. 241-245
Author(s):  
Nils Lachmann ◽  
Diana Stauch ◽  
Axel Pruß
Keyword(s):  
In Silico ◽  
Regionale Unterschiede

ZusammenfassungDie Typisierung der humanen Leukozytenantigene (HLA) vor Organ- und hämatopoetischer Stammzelltransplantation zur Beurteilung der Kompatibilität von Spender und Empfänger wird heutzutage in der Regel molekulargenetisch mittels Amplifikation, Hybridisierung oder Sequenzierung durchgeführt. Durch die exponentiell steigende Anzahl an neu entdeckten HLA-Allelen treten vermehrt Mehrdeutigkeiten, sogenannte Ambiguitäten, in der HLA-Typisierung auf, die aufgelöst werden müssen, um zu einem eindeutigen Ergebnis zu gelangen. Mithilfe kategorisierter Allelfrequenzen (häufig, gut dokumentiert und selten) in Form von CWD-Allellisten (CWD: common and well-documented) ist die In-silico-Auflösung von Ambiguitäten durch den Ausschluss seltener Allele als mögliches Ergebnis realisierbar. Ausgehend von einer amerikanischen CWD-Liste existieren derzeit auch eine europäische, deutsche und chinesische CWD-Liste, die jeweils regionale Unterschiede in den Allelfrequenzen erkennbar werden lassen. Durch die Anwendung von CWD-Allelfiltern in der klinischen HLA-Typisierung können Zeit, Kosten und Arbeitskraft eingespart werden.

Sign in / Sign up

Export Citation Format

Share Document