Results 21 to 30 of about 4,904,917 (369)

Tetra­butyl­ammonium tris­(methyl­sulfanylmeth­yl)phenyl­borate [PDF]

, 2009
In the title molecular salt, C16H36N+·C12H20BS3-, three of the four n-butyl chains show a trans conformation, whereas the fourth has the C—C—C—C torsion angle in a gauche conformation [-77.8 (5)°]. In the crystal, mol­ecules are packed in layers parallel
Bolte, Michael, Lerner, Hans-Wolfram, Tillmann, Jan   +2 more
core   +3 more sources

Molecular flexibility of citrus pectins by combined sedimentation and viscosity analysis [PDF]

, 2007
The flexibility/rigidity of pectins plays an important part in their structure-function relationship and therefore on their commercial applications in the food and biomedical industries.
Alan Smith, Alvaro Ortega, Axelos, Bohdanecky, Braccini, Chapman, Corredig, Cros, Fishman, Gordon A. Morris, Harding, Harding, Harding, Harding, Hearst, Hearst, Huggins, Jonathan Castile, José García de al Torre, Kraemer, Kratky, Lapasin, Morris, Morris, Morris, Norziah, Noto, Pavlov, Pavlov, Perez, Picout, Pilgrim, Ralet, Ralston, Ridley, Rowe, Schuck, Schuck, Stephen E. Harding, Stockmayer, Tanford, Tombs, Van Buren, Wales, Willats, Wyatt, Yamakawa, Yoo   +47 more
core   +1 more source

Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity

Molecules, 2004
The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the
Madi Fatiha, Seridi Soumeya, Khatmi Djameleddine   +2 more
doaj   +1 more source

Functionalized 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-substituted-phenyl)prop-2-en-1-ones: synthetic pathway, and the structures of six examples

Acta Crystallographica Section E: Crystallographic Communications, 2020
Five examples each of 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(prop-2-yn-1-yloxy)phenyl]prop-2-en-1-ones and the corresponding 1-(4-azidophenyl)-3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-ones have been synthesized in a ...
Haruvegowda Kiran Kumar, Hemmige S. Yathirajan, Asma, Nagaraja Manju, Balakrishna Kalluraya, Ravindranath S. Rathore, Christopher Glidewell   +6 more
doaj   +1 more source

Bulk and Surface Conformations in Solid-State Lovastatin: Spectroscopic and Molecular Dynamics Studies

Crystals, 2021
Conformational flexibility in molecules can give rise to a range of functional group terminations at crystal surfaces and dynamic disorder in the bulk.
Anuradha R. Pallipurath, Jonathan M. Skelton, Andrew Britton, Elizabeth A. Willneff, Sven L. M. Schroeder   +4 more
doaj   +1 more source

The Smallest Molecular Switch [PDF]

, 2003
Ab-initio total energy calculations reveal benzene-dithiolate (BDT) molecules on a gold surface, contacted by a monoatomic gold STM tip to have two classes of low energy conformations with differing symmetries.
Eldon G. Emberly, George Kirczenow, H. Sellers, M. Paulsson, M. H. Hettler, P. Damle, R. Landauer, R. Landauer, V. Mujica   +8 more
core   +1 more source

The Rotational Barrier in Ethane: A Molecular Orbital Study

Molecules, 2012
The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets.
Gonzalo J. Mena-Rejón, Gabriel Cuevas, Mariana Quesadas-Rojas, Ramiro F. Quijano-Quiñones   +3 more
doaj   +1 more source

Molecular dynamics as an approach to study prion protein misfolding and the effect of pathogenic mutations [PDF]

, 2011
Computer simulation of protein dynamics offers unique high-resolution information that complements experiment. Using experimentally derived structures of the natively folded prion protein (PrP), physically realistic dynamics and conformational changes ...
Daggett, Valerie, van der Kamp, Marc W
core   +2 more sources

Turning On Solid‐State Luminescence by Phototriggered Subtle Molecular Conformation Variations

Advances in Materials, 2020
The development of solid‐state intelligent materials, in particular those showing photoresponsive luminescence (PRL), is highly desirable for their cutting‐edge applications in sensors, displays, data‐storage, and anti‐counterfeiting, but is challenging.
Weijun Zhao, Zhiyang Liu, Jie Yu, Xuefeng Lu, J. Lam, Jinyan Sun, Zikai He, Huili Ma, B. Tang   +8 more
semanticscholar   +1 more source

Efficient Bayesian estimation of Markov model transition matrices with given stationary distribution [PDF]

, 2013
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics.
Noe, Frank, Trendelkamp-Schroer, Benjamin   +1 more
core   +3 more sources