Results 51 to 60 of about 4,904,917 (369)

Helix untwisting and bubble formation in circular DNA [PDF]

, 2013
The base pair fluctuations and helix untwisting are examined for a circular molecule. A realistic mesoscopic model including twisting degrees of freedom and bending of the molecular axis is proposed.
Bates A. D., Feynman R. P., Marco Zoli, Metzler R.   +3 more
core   +2 more sources

A supramolecular proposal of lignin structure and its relation with the wood properties

Anais da Academia Brasileira de Ciências, 2009
In spite of the great importance of cellulose the lignin is considered the second most abundant substance of the wood. However, little attention has been given it, mainly to wood properties. The lignin as well as other structural compounds (cellulose and
Heber S. Abreu, João V.F. Latorraca, Regina P.W. Pereira, Maria Beatriz O. Monteiro, Fábio A. Abreu, Kelysson F. Amparado   +5 more
doaj   +1 more source

A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one [PDF]

, 2014
BACKGROUND: Derivatives of fulgides have been shown to have interesting photochromic properties. We have synthesised a number of such derivatives and have found, in some cases, that crystals can be made to change colour on crushing, a phenomenon we have ...
Asiri, AM, Heller, HG, Hughes, DS, Hursthouse, MB, Kendrick, J, Leusen, FJ, Montis, R   +6 more
core   +2 more sources

Crystal structures of (2E)-1-(3-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (2E)-1-(3-bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2015
In the molecules of the title compounds, (2E)-1-(3-bromo-thiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one, C14H11BrO2S, (I), which crystallizes in the space group P-1 with four independent molecules in the asymmetric unit (Z′ = 8), and (2E)-1-(3 ...
Vasant S. Naik, Venkataraya Shettigar, Tyler S. Berglin, Jillian S. Coburn, Jerry P. Jasinski, Hemmige S. Yathirajan   +5 more
doaj   +1 more source

First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions

, 2005
A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two gold contacts ...
Jiang, Jun, Kula, Mathias, Lu, Wei, Luo, Yi   +3 more
core   +1 more source

Model-guided design of ligand-regulated RNAi for programmable control of gene expression [PDF]

, 2008
Progress in constructing biological networks will rely on the development of more advanced components that can be predictably modified to yield optimal system performance.
Chase L Beisel, Christina D Smolke, Kevin G Hoff, Koch AL, Travis S Bayer   +4 more
core   +5 more sources

Ethyl 4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Acta Crystallographica Section E, 2009
In the title compound, C14H15ClN2O2S, the tetrahydropyrimidine ring adopts a twisted boat conformation with the carbonyl group in an s-trans conformation with respect to the C=C double bond of the six-membered tetrahydropyrimidine ring.
Susanta K. Nayak, K. N. Venugopala, Deepak Chopra, Thavendran Govender, Hendrik G. Kruger, Glenn E. M. Maguire, T. N. Guru Row   +6 more
doaj   +1 more source

Conversion of diarylchalcones into 4,5-dihydropyrazole-1-carbothioamides: molecular and supramolecular structures of two precursors and three products

Acta Crystallographica Section E: Crystallographic Communications, 2020
Chalcones of type 4-XC6H4C(O)CH=CHC6H4(OCH2CCH)-4, where X = Cl, Br or MeO, have been converted to the corresponding 4,5-dihydropyrazole-1-carbothioamides using a cyclocondensation reaction with thiosemicarbazide.
Mohammed A. E. Shaibah, Hemmige S. Yathirajan, Asma, Nagaraja Manju, Balakrishna Kalluraya, Ravindranath S. Rathore, Christopher Glidewell   +6 more
doaj   +1 more source

Structural investigation of N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide

Acta Crystallographica Section E: Crystallographic Communications, 2021
The compound N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide, C21H16FN3O3S, crystallizes in the monoclinic centrosymmetric space group P21/c and its molecular conformation is stabilized via an intramolecular N—H...O hydrogen bond.
Dhananjay Dey, I. Shruti, Deepak Chopra, T. P. Mohan   +3 more
doaj   +1 more source

Auto-Encoding Molecular Conformations

, 2021
In this work we introduce an Autoencoder for molecular conformations. Our proposed model converts the discrete spatial arrangements of atoms in a given molecular graph (conformation) into and from a continuous fixed-sized latent representation. We demonstrate that in this latent representation, similar conformations cluster together while distinct ...
Winter, Robin, Noé, Frank, Clevert, Djork-Arné   +2 more
openaire   +2 more sources