Results 101 to 110 of about 188,936 (339)

Modeling the sorption dynamics of NaH using a reactive force field [PDF]

, 2008
We have parametrized a reactive force field for NaH, ReaxFFNaH, against a training set of ab initio derived data. To ascertain that ReaxFFNaH is properly parametrized, a comparison between ab initio heats of formation of small representative NaH clusters
Goddard, William A., III, Kramer, Gert Jan, Ojwang, J. G. O., van Duin, Adri C. T., van Santen, Rutger   +4 more
core  

Enzymatic functionalization of carbon-hydrogen bonds [PDF]

, 2011
The development of new catalytic methods to functionalize carbon–hydrogen (C–H) bonds continues to progress at a rapid pace due to the significant economic and environmental benefits of these transformations over traditional synthetic methods.
Arnold, Frances H., Coelho, Pedro S., Lewis, Jared C.   +2 more
core   +1 more source

A lipoxygenase from red alga Pyropia haitanensis, a unique enzyme catalyzing the free radical reactions of polyunsaturated fatty acids with triple ethylenic bonds. [PDF]

PLoS ONE, 2015
Lipoxygenases (LOXs) are key enzymes to regulate the production of hormones and defensive metabolites in plants, animals and algae. In this research, a full length LOX gene has been cloned and expressed from the red alga Pyropia haitanensis (Bangiales ...
Zhujun Zhu, Feijian Qian, Rui Yang, Juanjuan Chen, Qijun Luo, Haimin Chen, Xiaojun Yan   +6 more
doaj   +1 more source

Biomimetic Spider Silk by Crosslinking and Functionalization with Multiarm Polyethylene Glycol

Advanced Functional Materials, EarlyView.
Bioconjugation of recombinant mini‐spidroins with multiarm polyethylene glycol (PEG) is employed to produce artificial spider silk, which can be crosslinked and chemically functionalized while maintaining a biomimetic spinning approach. The best fibers exhibit enhanced tensile strength and/or extensibility, both contributing to an increased toughness ...
Viktors Romaņuks, Jēkabs Fridmanis, Benjamin Schmuck, Anna Līna Bula, Alons Lends, Kristine Senkane, Gundars Leitis, Sergejs Gaidukovs, Krisjanis Smits, Anna Rising, Gints Smits, Kristaps Jaudzems   +11 more
wiley   +1 more source

Parametrization of a reactive force field for aluminum hydride [PDF]

, 2009
A reactive force field, REAXFF, for aluminum hydride has been developed based on density functional theory (DFT) derived data. REAXFF_(AlH_3) is used to study the dynamics governing hydrogen desorption in AlH_3.
Goddard, William A., III, Kramer, Gert Jan, Ojwang, J. G. O., van Duin, Adri C. T., van Santen, Rutger A.   +4 more
core  

Analyzing hydroxyl radical accessibility related to hydrogen abstraction in a DNA sugar moiety using molecular dynamics simulations

AIP Advances
Exposure of water to ionizing radiation induces OH radical formation. Within cellular environments, the presence of OH radicals can stimulate the abstraction of hydrogen atoms from the sugar backbone of DNA.
Ryuta Kawanami, Susumu Fujiwara, Yoshiteru Yonetani, Tsukasa Aso   +3 more
doaj   +1 more source

How Are Substrate Binding and Catalysis Affected by Mutating Glu127 and Arg161 in Prolyl-4-hydroxylase? A QM/MM and MD Study

Frontiers in Chemistry, 2017
Prolyl-4-hydroxylase is a vital enzyme for human physiology involved in the biosynthesis of 4-hydroxyproline, an essential component for collagen formation.
Amy Timmins, Sam P. de Visser
doaj   +1 more source

Dynamic Formation of Preferentially Lattice Oriented, Self Trapped Hydrogen Clusters [PDF]

arXiv, 2023
A series of MD and DFT simulations were performed to investigate hydrogen self-clustering and retention in tungsten. Using a newly develop machine learned interatomic potential, spontaneous formation of hydrogen platelets was observed after implanting low-energy hydrogen into tungsten at high fluxes and temperatures.
arxiv  

Efficient and Scalable Radiative Cooling for Photovoltaics Using Solution‐Processable and Solar‐Transparent Mesoporous Nanoparticles

Advanced Functional Materials, EarlyView.
Graded refractive index (GRI) structures are prepared from the layer‐by‐layer spray coating of the mesoporous SiO2 nanoparticles, showing high solar transparency and thermal emissivity. Under outdoor conditions, after 50 days, the GRI‐coated photovoltaics show on average 6.65 ± 1.48 °C lower than that of the non‐coated references, maintaining 80.9 ± 8 ...
Heesuk Jung, Sung Yoon Min, Byungsoo Kang, Yongseok Yoo, Jihun Jang, Yeoun‐Woo Jang, Hyojeong Choi, Hyeong Won Lee, Swarup Biswas, Yongju Lee, Mansoo Choi, Phillip Lee, Min Seok Jang, Hyeok Kim, Shu Yang   +14 more
wiley   +1 more source

Experimental and modeling study of the autoignition of 1-hexene/iso-octane mixtures at low temperatures

, 2006
Autoignition delay times have been measured in a rapid compression machine at Lille at temperatures after compression from 630 to 840 K, pressures from 8 to 14 bar, \Phi = 1 and for a iso octane/1 hexene mixture containing 82% iso-octane and 18% 1 hexene.
Barbé, Battin-Leclerc, Benson, Buda, Callahan, Ciajolo, Clarkson, Curran, Curran, F. Battin-Leclerc, Fieweger, G. Vanhove, Glaude, Glaude, Gray, Heyberger, Heyberger, Klotz, Lee, Minetti, Minetti, Minetti, Minetti, Muller, P.A. Glaude, R. Fournet, R. Minetti, S. Touchard, Stark, Touchard, Vanhove, Warth, Westbrook, Yahyaoui   +33 more
core   +2 more sources