Results 31 to 40 of about 4,904,917 (369)

Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzoyl)piperazines: similar molecular structures but different intermolecular interactions

Acta Crystallographica Section E: Crystallographic Communications, 2019
In each of the compounds 1-[(1,3-benzodioxol-5-yl)methyl]-4-(3-fluorobenzoyl)piperazine, C19H19FN2O3 (I), 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,6-difluorobenzoyl)piperazine, C19H18F2N2O3 (II), and 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,4-dichlorobenzoyl ...
Ninganayaka Mahesha, Belakavadi K. Sagar, Hemmige S. Yathirajan, Tetsundo Furuya, Tomoyuki Haraguchi, Takashiro Akitsu, Christopher Glidewell   +6 more
doaj   +1 more source

Molecular Actuators in Action: Electron-Transfer-Induced Conformation Transformation in Cofacially Arrayed Polyfluorenes [PDF]

, 2018
There is much current interest in the design of molecular actuators, which undergo reversible, controlled motion in response to an external stimulus (light, heat, oxidation, etc.).
Cai, Sheng, Ivanov, Maxim Vadimovich, Lindeman, Sergey V., Mirzaei, Saber, Rathore, Rajendra, Reid, Scott A., Talipov, Marat R., Wang, Denan   +7 more
core   +3 more sources

Crystal structures of two C,N-disubstituted acetamides: 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide and 2-(4-chlorophenyl)-N-(pyrazin-2-yl)acetamide

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the crystal of 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide, C14H11ClINO, molecules are linked by a combination of N—H...O and C—H...O hydrogen bonds to form a C(4)C(4)[R21(7)] chain of rings and chains of this type are linked by a combination of C—Cl.
Badiadka Narayana, Hemmige S. Yathirajan, Ravindranath Rathore, Christopher Glidewell   +3 more
doaj   +1 more source

IMPACT OF TEMPERATURE ON THE STABILITY OF SILKWORM COCOON FIBERS [PDF]

Química Nova, 2019
In this study raw and processed silkworm (Bombyx mori) cocoons were investigated using confocal Raman spectroscopy in conjunction with differential scanning calorimetry (DSC) in order to examine the effect of temperature on the molecular conformation of ...
Bruno Luís Sacco, Henrique de Santana
doaj   +1 more source

Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning

Molecules, 2023
Ligand-based virtual screening (LBVS) is a promising approach for rapid and low-cost screening of potentially bioactive molecules in the early stage of drug discovery.
Yaowen Gu, Jiao Li, Hongyu Kang, Bowen Zhang, Si Zheng   +4 more
doaj   +1 more source

Simulating the nanomechanical response of cyclooctatetraene molecules on a graphene device [PDF]

, 2018
We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations.
Cohen, Marvin L., Crommie, Michael F., Oh, Sehoon   +2 more
core   +3 more sources

Crystal structure of 2-benzoylamino-N′-(4-hydroxybenzylidene)-3-(thiophen-2-yl)prop-2-enohydrazide

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C21H17N3O3S, the non-H atoms, apart from those in the benzoyl group, are almost coplanar (r.m.s. deviation = 0.049 Å) and the benzoyl group is almost orthogonal to the plane of the rest of the molecule [dihedral angle = 80.34 (6)°].
Karanth N. Subbulakshmi, Badiadka Narayana, Hemmige S. Yathirajan, Jerry P. Jasinski, Ravindranath S. Rathore, Christopher Glidewell   +5 more
doaj   +1 more source

Identifying the protein folding nucleus using molecular dynamics [PDF]

, 2000
Molecular dynamics simulations of folding in an off-lattice protein model reveal a nucleation scenario, in which a few well-defined contacts are formed with high probability in the transition state ensemble of conformations.
Buldyrev, Sergey V., Dokholyan, Nikolay V., Shakhnovich, Eugene I., Stanley, Harry E.   +3 more
core   +1 more source

Structural stability of biofilms produced from silkworm cocoon fibers [PDF]

Journal of the Serbian Chemical Society, 2022
Biofilms were obtained from cocoons of the silkworm, Bombyx mori, involving the removal of sericin, extraction and solubilization of fibroin fibers, dialysis of fibroin dispersions and preparation of biofilms by the casting process.
Felício Souza Madureira Ana Lúcia de, Santana Henrique de   +1 more
doaj   +1 more source

The Crystal Structure of Monovalent Streptavidin. [PDF]

, 2016
The strong interaction between streptavidin (SA) and biotin is widely utilized in biotechnological applications. A SA variant, monovalent SA, was developed with a single and high affinity biotin-binding site within the intact tetramer.
Biswas, Sangita, Deng, Wenbin, Yu, Hongjun, Zhang, Min   +3 more
core   +1 more source