Results 51 to 60 of about 1,045,789 (293)

Base-pairing of uracil and 2,6-diaminopurine: from cocrystals to photoreactivity

iScience
Summary: We show that the non-canonical nucleobase 2,6-diaminopurine (D) spontaneously base pairs with uracil (U) in water and the solid state without the need to be attached to the ribose-phosphate backbone. Depending on the reaction conditions, D and U
Tomislav Stolar, Ben K.D. Pearce, Martin Etter, Khai-Nghi Truong, Tea Ostojić, Andraž Krajnc, Gregor Mali, Barbara Rossi, Krešimir Molčanov, Ivor Lončarić, Ernest Meštrović, Krunoslav Užarević, Luca Grisanti   +12 more
doaj   +1 more source

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Heliyon, 2020
Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino ...
M. Habib Rahuman, S. Muthu, B.R. Raajaraman, M. Raja, H. Umamahesvari   +4 more
doaj   +1 more source

Mycobacterial cell division arrest and smooth‐to‐rough envelope transition using CRISPRi‐mediated genetic repression systems

FEBS Open Bio, EarlyView.
CRISPRI‐mediated gene silencing and phenotypic exploration in nontuberculous mycobacteria. In this Research Protocol, we describe approaches to control, monitor, and quantitatively assess CRISPRI‐mediated gene silencing in M. smegmatis and M. abscessus model organisms.
Vanessa Point, Wafaa Achache, Janïs Laudouze, Eliana Sepulveda Ramos, Mickaël Maziero, Céline Crauste, Stéphane Canaan, Pierre Santucci   +7 more
wiley   +1 more source

Challenges in Simulating Light-Induced Processes in DNA

Molecules, 2016
In this contribution, we give a perspective on the main challenges in performing theoretical simulations of photoinduced phenomena within DNA and its molecular building blocks.
Philipp Marquetand, Juan J. Nogueira, Sebastian Mai, Felix Plasser, Leticia González   +4 more
doaj   +1 more source

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

Heliyon, 2020
1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral ...
Veena S. Kumar, Y. Sheena Mary, Kiran Pradhan, Dhiraj Brahman, Y. Shyma Mary, Goncagül Serdaroğlu, Ali Shokuhi Rad, M.S. Roxy   +7 more
doaj   +1 more source

Note on PI and Szeged indices

, 2011
In theoretical chemistry molecular structure descriptors are used for modeling physico-chemical, pharmacological, toxicologic, biological and other properties of chemical compounds.
Aleksandar Ilić, Chiniforooshan, Das, Das, Dobrynin, Fath-Tabar, Gutman, Gutman, Hao, Ilić, Ilić, Ilić, Jerebic, Khadikar, Khalifeh, Khalifeh, Khalifeh, Klavžar, Kutnar, Luo, Mogharrab, Nadjafi-Arani, Pólya, Rouvray, Todeschini   +24 more
core   +1 more source

Meta‐analysis fails to show any correlation between protein abundance and ubiquitination changes

FEBS Open Bio, EarlyView.
We analyzed over 50 published proteomics datasets to explore the relationship between protein levels and ubiquitination changes across multiple experimental conditions and biological systems. Although ubiquitination is often associated with protein degradation, our analysis shows that changes in ubiquitination do not globally correlate with changes in ...
Nerea Osinalde, Unai Alduntzin, Gorka Prieto, Ugo Mayor   +3 more
wiley   +1 more source

Chemoinformatic studies on some inhibitors of dopamine transporter and the receptor targeting schizophrenia for developing novel antipsychotic agents

Heliyon, 2020
Chemoinformatic studies were carried on some inhibitors of dopamine transporter to develop a predictive and robust QSAR model and also to elucidate binding mode and molecular interactions between the ligands (inhibitors) and the receptor targeting ...
Sabitu Babatunde Olasupo, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba   +3 more
doaj   +1 more source

Supersymmetry and the Hartmann Potential of Theoretical Chemistry

, 1996
The ring-shaped Hartmann potential $ V = \eta \sigma^{2} \epsilon_{0} \left( \frac{2 a_{0}}{r} - \frac{\eta a_{0}^{2}}{r^{2} sin^{2} \theta} \right) $ was introduced in quantum chemistry to describe ring-shaped molecules like benzene.
Blado, Gardo Garnet
core   +2 more sources

The LBFGS Quasi-Newtonian Method for Molecular Modeling Prion AGAAAAGA Amyloid Fibrils [PDF]

, 2012
Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, dual polarization interferometry, etc are indeed very powerful tools to determine the 3-Dimensional structure of a protein (including the membrane protein); theoretical ...
Hou, Yating, Wang, Changyu, Wang, Yiju, Zhang, Jiapu, Zhang, Xiangsun   +4 more
core   +3 more sources