Results 21 to 30 of about 594,166 (288)

Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde

Molecules, 2011
A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones.
Abdulrahman I. Almansour, Adel A. El-Azhary, Usama Karama, Mohammed H. Jaafar, Turki M. Al-Turki, Abdulla A. Al-Kahtani   +5 more
doaj   +1 more source

A Vibrational Spectroscopic Investigation of 2,2'-Bithiophene Using Experimental and DFT Methods

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2023
Organic compounds like 2,2’-Bithiophene (with a synonym. 2,2'-bithienyl, 2,2'-dithienyl)-containing bis(dioxaborin) have drawn significant concern in the area of materials science because of their electron affinity and luminescent properties.
Feride Pınar Özturan, Ömer Dereli, Semiha Bahçeli, Ebru Karakaş Sarıkaya   +3 more
doaj   +1 more source

Synthesis and Ab Initio Study of Pyrano[2,3-d]pyrimidine Derivatives [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2014
Tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. Compound 2 was obtained in the presence of Ac2O/H2SO4 (as a catalyst) and was confirmed by spectroscopic data such as IR, 1H NMR ...
Masoumeh Shahi, Naser Foroughifar, Shahram Moradi   +2 more
doaj  

Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the Alanine dipeptide [PDF]

, 2006
If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the Conformational Equilibrium Distribution (CED) of the model dipeptide HCO-L-
Abagyan, Allen, Almarza, Alonso, Alonso, Andersen, Andricioaei, Arnold, Baker, Barth, Beachy, Berendsen, Berendsen, Berman, Bordner, Born, Brooks, Chakrabarti, Chandler, Chen, Chun, Ciccotti, Cornell, Creighton, Császár, Daykov, Demchuk, Den Otter, Den Otter, Dill, Dinner, Dobson, Dobson, Echenique, Echenique, Elstner, Fixman, Fixman, Frenkel, Gottlieb, Gunasekaran, Gō, Gō, Halgren, Halgren, Halgren, Halgren, Halgren, Halls, He, Helfand, Hess, Hnizdo, Jorgensen, Jorgensen, Karplus, Knapp, Lesk, Levine, Levinthal, Láng, MacKerell, MacKerell, Mardia, Mazars, Mazars, Morse, Pasquali, Patriciu, Pear, Pearlman, Perchak, Perczel, Pertsin, Rallison, Ramachandran, Reich, Reich, Ryckaert, Schlick, Schlitter, Schmidt, Schofield, Schäfer, Scott, Van Gunsteren, Van Gunsteren, Van Kampen, Vargas, Viskolcz, Volkenstein, Wilson, Yu, Zhou, Álvarez-Estrada, Álvarez-Estrada   +95 more
core   +3 more sources

Synthesis and Conformational Analysis of Naphthoxazine-Fused Phenanthrene Derivatives

Molecules, 2020
The synthesis of new phenanthr[9,10-e][1,3]oxazines was achieved by the direct coupling of 9-phenanthrol with cyclic imines in the modified aza-Friedel–Crafts reaction followed by the ring closure of the resulting bifunctional aminophenanthrols with ...
Khadija Belasri, Leila Topal, Matthias Heydenreich, Andreas Koch, Erich Kleinpeter, Ferenc Fülöp, István Szatmári   +6 more
doaj   +1 more source

Synthetic explorations of the briarane jungle: progress in developing a synthetic route to a common family of diterpenoid natural products [PDF]

Royal Society Open Science, 2018
The briarane diterpenoids are a large family of marine natural products that have been primarily isolated from gorgonian octocorals around the world.
Nicholas G. Moon, Andrew M. Harned
doaj   +1 more source

Conformations and coherences in structure determination by ultrafast electron diffraction [PDF]

, 2009
In this article we consider consequences of spatial coherences and conformations in diffraction of (macro)molecules with different potential energy landscapes.
Lin, Milo M., Shorokhov, Dmitry, Zewail, Ahmed H.   +2 more
core   +2 more sources

Comprehensive Investigation of Polymorphic Stability and Phase Transformation Kinetics in Tegoprazan

Pharmaceutics
Background/Objectives: Tegoprazan (TPZ) is a potassium-competitive acid blocker (P-CAB) used to treat conditions such as gastroesophageal reflux disease, peptic ulcer, and Helicobacter pylori infection.
Joo Ho Lee, Ki Hyun Kim, Se Ah Ryu, Jason Kim, Kiwon Jung, Ki Sung Kang, Tokutaro Yamaguchi   +6 more
doaj   +1 more source

Analgesic Effect of the Lysine-Containing Short Peptide Is Due to Modulation of the Na_V1.8 Channel Activation Gating System

Life, 2023
The present work continues our recent series of articles that aim to elucidate the ligand–receptor binding mechanism of short cationic peptides to the NaV1.8 channel in the nociceptive neuron.
Arina D. Kalinina, Ilya V. Rogachevskii, Dmitriy M. Samosvat, Georgy G. Zegrya, Irina P. Butkevich, Viktor A. Mikhailenko, Vera B. Plakhova, Valentina A. Penniyaynen, Svetlana A. Podzorova, Boris V. Krylov   +9 more
doaj   +1 more source

Estimation of the infinitesimal generator by square-root approximation [PDF]

, 2017
For the analysis of molecular processes, the estimation of time-scales, i.e., transition rates, is very important. Estimating the transition rates between molecular conformations is -- from a mathematical point of view -- an invariant subspace projection
Donati, Luca, Heida, Martin, Keller, Bettina G., Weber, Marcus   +3 more
core   +3 more sources