Results 21 to 30 of about 496,088 (311)
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 +4 more
doaj +1 more source
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 +3 more
doaj +1 more source
Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations [PDF]
, 2008 The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to
GILORMINI, Pierre +2 more
core +1 more source
On the dynamics of molecular conformation [PDF]
Proceedings of the National Academy of Sciences, 2006 Understanding the mechanism of fast transitions between conformed states of large biomolecules is central to reconciling the dichotomy between the relatively high speed of metabolic processes and slow (random-walk based) estimates on the speed of biomolecular processes.
openaire +2 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 +5 more
doaj +1 more source
Molecules, 2010 Low and high molecular weight fucoidans (F5-30K and F>30K) were chemically modified through the addition of sulfate groups, and the effect of oversulfation on the in vitro anticancer activity was investigated. After the addition of sulfate groups,
Myoung Lae Cho +2 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
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 +4 more
doaj +1 more source
Molecular Gas Phase Conformational Ensembles
Journal of Chemical Information and Modeling, 2023 Accurately determining molecular structures' lowest energy states is crucial for fields like drug design and materials science. Conformational search engines, like Auto3D and RDKit, are valuable tools for this. We evaluate their effectiveness alongside CREST and Balloon, using collisional cross section data to validate.
Susanta Das, Kenneth M. Merz Jr.
openaire +2 more sources
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 ...
Valerie Daggett +3 more
core +1 more source