Results 61 to 70 of about 4,904,917 (369)

(3aS,9bR)-Methyl 1-methyl-3-phenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrole-3a-carboxylate

Acta Crystallographica Section E, 2008
In the title compound, C20H21NO3, the heterocyclic six-membered ring adopts a half-chair conformation and the pyrrolidine ring adopts an envelope conformation. The molecular conformation is stabilized by C—H...O and C—H...N interactions.
R. Raghunathan, E. Ramesh, L. Sudha, E. Theboral Sugi Kamala, S. Nirmala   +4 more
doaj   +1 more source

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]

, 2015
Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia, Divij Goyal, Gautier Moroy, Karen Druart, Maria A Miteva, Miteva MA, Olivier Sperandio, Saurabh Khemka, Shakti Rielland, Trott O, Xu X   +10 more
core   +4 more sources

Direct Molecular Conformation Generation

, 2022
Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous methods usually first predict the interatomic distances, the gradients of interatomic distances or the local structures (e.g., torsion angles) of a molecule, and then ...
Zhu, Jinhua, Xia, Yingce, Liu, Chang, Wu, Lijun, Xie, Shufang, Wang, Yusong, Wang, Tong, Qin, Tao, Zhou, Wengang, Li, Houqiang, Liu, Haiguang, Liu, Tie-Yan   +11 more
openaire   +2 more sources

A dual fluorescent-Raman bioorthogonal probe for specific biosynthetic labeling of intracellular gangliosides

Communications Chemistry
Gangliosides are sialic acid-containing glycosphingolipids integral to the cell membrane, and they are particularly abundant in the nervous system.
Mana Mohan Mukherjee, Matthew D. Watson, Devin Biesbrock, Lara K. Abramowitz, Steven K. Drake, Jennifer C. Lee, John A. Hanover   +6 more
doaj   +1 more source

Crystal structure of 6-hydroxy-5-(2-methoxyphenoxy)-2,2′-bipyrimidin-4(3H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C15H12N4O4, the dihedral angle between the heterocyclic rings is 12.60 (8)°, and that between the benzene ring and the adjacent heterocyclic ring is 85.14 (6)°.
Belakavadi K. Sagar, Hemmige S. Yathirajan, Jerry P. Jasinski, Christopher Glidewell   +3 more
doaj   +1 more source

A very short O—H...O hydrogen bond in the structure of clozapinium hydrogen bis(3,5-dinitrobenzoate)

Acta Crystallographica Section E: Crystallographic Communications, 2020
In the title salt {systematic name: 4-[6-chloro-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-10-yl]-1-methylpiperazin-1-ium 3,5-dinitrobenzoate–3,5-dinitrobenzic acid (1/1)}, C18H20ClN4+·C7H3N2O6−·C7H4N2O6, there is a very short,
Mohammed A. E. Shaibah, Channappa N. Kavitha, Hemmige S. Yathirajan, Sabine Foro, Christopher Glidewell   +4 more
doaj   +1 more source

Dependence of single-molecule junction conductance on molecular conformation [PDF]

Nature, 2006
Since it was first suggested that a single molecule might function as an active electronic component, a number of techniques have been developed to measure the charge transport properties of single molecules.
L. Venkataraman, J. E. Klare, C. Nuckolls, M. Hybertsen, M. Steigerwald   +4 more
semanticscholar   +1 more source

Revealing the structure of land plant photosystem II: the journey from negative‐stain EM to cryo‐EM

FEBS Letters, EarlyView.
Advances in cryo‐EM have revealed the detailed structure of Photosystem II, a key protein complex driving photosynthesis. This review traces the journey from early low‐resolution images to high‐resolution models, highlighting how these discoveries deepen our understanding of light harvesting and energy conversion in plants.
Roman Kouřil
wiley   +1 more source

Cholic Acid-Conjugated Methylcellulose-Polyethylenimine Nano-Aggregates for Drug Delivery Systems

Nanomaterials, 2019
Cholic acid-conjugated methylcellulose-polyethylenimines (MCPEI-CAs) were synthesized and characterized for drug delivery systems. Their synthesis was confirmed by 1H NMR and FT-IR analysis.
Taewan Kim, Jaehong Park, Tae-il Kim
doaj   +1 more source

1-(3,5-Dinitrobenzoyl)-4-(2-methoxyphenyl)piperazine

IUCrData, 2020
In the title compound, C18H18N4O6, the piperazine ring adopts a chair conformation, the amidic N atom is planar (sum of angles = 360°) and the non-amidic N atom is pyramidal (343°).
Chayanna Harish Chinthal, Channappa N. Kavitha, Hemmige S. Yathirajan, Sabine Foro, Christopher Glidewell   +4 more
doaj   +1 more source