Results 31 to 40 of about 3,978,643 (305)

Molecular Gas Phase Conformational Ensembles

Journal of Chemical Information and Modeling, 2023
Abstract. Accurately determining the global minima of a molecular structure is important in diverse scientific fields, including drug design, materials science, and chemical synthesis. Conformational search engines serve as valuable tools for exploring the extensive conformational space of molecules and identifying energetically favorable conformations.
Susanta Das, Kenneth M. Merz Jr.
openaire   +3 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, Daggett, Valerie, van der Kamp, Marc W, Marc W. van der Kamp   +3 more
core   +1 more source

Crystal structures of (E)-1-{3-[(5-fluoro-2-hydroxybenzylidene)amino]phenyl}ethanone and of a fourth polymorph of (E)-1-{3-[(2-hydroxy-3-methoxybenzylidene)amino]phenyl}ethanone

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the molecules of both (E)-1-{3-[(5-fluoro-2-hydroxybenzylidene)amino]phenyl}ethanone, C15H12FNO2, (I), and (E)-1-{3-[(2-hydroxy-3-methoxybenzylidene)amino]phenyl}ethanone, C16H15NO3, (II), which crystallizes with Z′ = 2 in space group Pca21, there are
Marisiddaiah Girisha, Hemmige S. Yathirajan, Ravindranath S. Rathore, Christopher Glidewell   +3 more
doaj   +1 more source

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

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

Conformation-Dependent Spin Relaxation Behaviors of 6‑Oxoverdazyl Radical Single Crystals

, 2020
The molecular conformation and packing mode of organic radicals are vital to achieving distinctive electronic, spin relaxation, and magnetic properties.
Ya-Zhong Dai, Jie-Yu Wang (1411747), Ze-Fan Yao, Yang Lu, Yang Lu (59885), Zi-Yuan Wang, Bo-Wei Dong, Li Ding, Ya-Zhong Dai (8575725), Jian Pei, Bo-Wei Dong (4751658), Shang-Da Jiang (1510237), Jie-Yu Wang, Li Ding (16240), Ze-Fan Yao (1453192), Shang-Da Jiang, Zi-Yuan Wang (6693302), Jian Pei (1411741)   +17 more
core   +1 more source

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

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

Molecular Properties of Water-Unextractable Proteoglycans from Hypsizygus marmoreus and Their in Vitro Immunomodulatory Activities

Molecules, 2011
Four proteoglycans were sequentially extracted from Hypsizygus marmoreus using 0.1 M NaOH (alkali-soluble proteoglycans [F1] and alkali-insoluble proteoglycans [F3]) and 0.1 M HCl (acid-soluble proteoglycans [F2] and acid-insoluble proteoglycans [F4 ...
Hee Mun Chae, Hong Hui Bao, Mehdi Tarbasa, Sang Guan You   +3 more
doaj   +1 more source

Exercise Capacity, Physical Activity, Fatigue, and Neurocognitive Function in Adult Survivors of Childhood Acute Lymphoblastic Leukemia

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Adult survivors of childhood acute lymphoblastic leukemia (ALL) are at risk of reduced exercise capacity, decreased physical activity levels, persistent fatigue, and neurocognitive deficits. The aim was to investigate exercise capacity and physical activity levels of adult survivors of childhood ALL and their associations with ...
Laura Jess, Gustaf Glavå, Simon Skau, Hans‐Georg Kuhn, Maria Bäck, Marianne Jarfelt   +5 more
wiley   +1 more source