Results 21 to 30 of about 53,021 (214)

On bounds for topological descriptors of φ-sum graphs

Journal of Taibah University for Science, 2020
The properties of chemical compounds are very important for the studies of the non-isomorphism phenomenon's related to the molecular graphs. Topological indices (TIs) are one of the mathematical tools which are used to study these properties.
Yu-Ming Chu, Saira Javed, Muhammad Javaid, Muhammad Kamran Siddiqui   +3 more
doaj   +1 more source

Computing Connection-Based Topological Indices of Sudoku Graphs

Journal of Mathematics, 2022
A topological index (TI) is a function that associates a numeric number to the under-study molecular graph. The first TI based on distance was presented by Wiener to find the boiling point of paraffins.
Muhammad Basit Ali, Ebenezer Bonyah, Muhammad Javaid   +2 more
doaj   +1 more source

Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile

Chemical Physics Impact, 2023
Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982.
S. Kanchana, T. Kaviya, P. Rajkumar, M.Dhinesh Kumar, N. Elangovan, S. Sowrirajan   +5 more
doaj   +1 more source

New Results on the Forgotten Topological Index and Coindex

Journal of Mathematics, 2021
The ℱ-coindex (forgotten topological coindex) for a simple connected graph G is defined as the sum of the terms ζG2y+ζG2x over all nonadjacent vertex pairs x,y of G, where ζGy and ζGx are the degrees of the vertices y and x in G, respectively.
Akbar Jahanbani, Maryam Atapour, Rana Khoeilar   +2 more
doaj   +1 more source

Emerging experimental and computational methods for studying redox‐regulated structural transitions

FEBS Letters, EarlyView.
Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass, Dana Reichmann, Gábor Erdős   +2 more
wiley   +1 more source

Three for the Price of One: Concomitant I⋯N, I⋯O, and I⋯π Halogen Bonds in the Same Crystal Structure

Molecules, 2022
The ditopic molecule 3-(1,3,5-trimethyl-1H-4-pyrazolyl)pentane-2,4-dione (HacacMePz) combines two different Lewis basic sites. It forms a crystalline adduct with the popular halogen bond (XB) donor 2,3,5,6-tetrafluoro-1,4-diiodobenzene (TFDIB) with a ...
Steven van Terwingen, Ruimin Wang, Ulli Englert   +2 more
doaj   +1 more source

Polarization‐resolved femtosecond Vis/IR spectroscopy tailored for resolving weak signals in biological samples using minimal sample volume

FEBS Open Bio, EarlyView.
Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley   +1 more source

Study of the quasi-free np→npπ+π− reaction with a deuterium beam at 1.25 GeV/nucleon

Physics Letters B, 2015
The tagged quasi-free np→npπ+π− reaction has been studied experimentally with the High Acceptance Di-Electron Spectrometer (HADES) at GSI at a deuteron incident beam energy of 1.25 GeV/nucleon (s∼2.42 GeV/c for the quasi-free collision).
G. Agakishiev, A. Balanda, D. Belver, A.V. Belyaev, A. Blanco, M. Böhmer, J.L. Boyard, P. Braun-Munzinger, P. Cabanelas, E. Castro, S. Chernenko, T. Christ, M. Destefanis, J. Díaz, F. Dohrmann, A. Dybczak, L. Fabbietti, O.V. Fateev, P. Finocchiaro, P. Fonte, J. Friese, I. Fröhlich, T. Galatyuk, J.A. Garzón, R. Gernhäuser, A. Gil, C. Gilardi, K. Göbel, M. Golubeva, D. González-Díaz, F. Guber, M. Gumberidze, T. Hennino, R. Holzmann, A. Ierusalimov, I. Iori, A. Ivashkin, M. Jurkovic, B. Kämpfer, T. Karavicheva, D. Kirschner, I. Koenig, W. Koenig, B.W. Kolb, R. Kotte, F. Krizek, R. Krücken, W. Kühn, A. Kugler, A. Kurepin, A. Kurilkin, P. Kurilkin, V. Ladygin, S. Lang, J.S. Lange, K. Lapidus, T. Liu, L. Lopes, M. Lorenz, L. Maier, A. Mangiarotti, J. Markert, V. Metag, B. Michalska, J. Michel, E. Morinière, J. Mousa, C. Müntz, L. Naumann, J. Otwinowski, Y.C. Pachmayer, M. Palka, Y. Parpottas, V. Pechenov, O. Pechenova, J. Pietraszko, W. Przygoda, B. Ramstein, A. Reshetin, A. Rustamov, A. Sadovsky, P. Salabura, A. Schmah, E. Schwab, Yu.G. Sobolev, S. Spataro, B. Spruck, H. Ströbele, J. Stroth, C. Sturm, A. Tarantola, K. Teilab, P. Tlusty, M. Traxler, R. Trebacz, H. Tsertos, V. Wagner, T. Vasiliev, M. Weber, M. Wisniowski, T. Wojcik, J. Wüstenfeld, S. Yurevich, Y. Zanevsky, P. Zhou   +104 more
doaj   +1 more source

Study of baryonic resonances and ρ meson production in the reaction pp → ppπ+π- at 3.5 GeV with HADES [PDF]

EPJ Web of Conferences, 2020
The High Acceptance Di-Electron Spectrometer (HADES) installed at GSI in Darmstadt and de signed to investigate dielectron production in heavy-ion collisions in the range of kinetic beam energies 1-3 A GeV is also an excellent detector for charged hadron
Belounnas Amel
doaj   +1 more source

Refinement of amino‐acid conformation vs. difference density maps in time‐resolved serial femtosecond crystallography data analysis

FEBS Open Bio, EarlyView.
The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong, Yuhei Hosokawa, Lars Oliver Essen, Manuel Maestre‐Reyna   +3 more
wiley   +1 more source