Results 41 to 50 of about 91,814 (336)

Formation and destruction of polycyclic aromatic hydrocarbon clusters in the interstellar medium [PDF]

, 2006
The competition between the formation and destruction of coronene clusters under interstellar conditions is investigated theoretically. The unimolecular nucleation of neutral clusters is simulated with an atomic model combining an explicit classical ...
Allamandola, Allamandola, Barker, Bauschlicher, Benharash, Bernard, Beyer, Boulanger, Bouvier, Bréchignac, C. Joblin, Calvo, Cesarsky, Chesnavich, D. Toublanc, F. Calvo, F. Spiegelman, Fuente, Fuente, Gillespie, Gonzales, Grimme, Herbst, Hudgins, Joblin, Joblin, Klots, Kurucz, Le Bourlot, Lemaire, Li, Léger, M. Rapacioli, Martin, Marzec, Miller, Neirotti, P. Parneix, Piuzzi, Rapacioli, Rapacioli, Schmidt, Sofia, Song, Valenti, van de Waal, van den Ancker, Van Oanh, Weerasinghe, Witt   +49 more
core   +2 more sources

A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids

Molecules, 2017
In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an ...
Huiying Chu, Xiangda Peng, Yan Li, Yuebin Zhang, Guohui Li   +4 more
doaj   +1 more source

Implementing Optogenetic Modulation in Mechanotransduction

Physical Review X, 2020
Molecular optogenetic switch systems are extensively employed as a powerful tool to spatially and temporally modulate a variety of signal transduction processes in cells.
Miao Yu, Shimin Le, Samuel Barnett, Zhenhuan Guo, Xueying Zhong, Pakorn Kanchanawong, Jie Yan   +6 more
doaj   +1 more source

Theoretical study of intramolecular vibrational relaxation of acetylenic CH vibration for v=1 and 2 in large polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si [PDF]

, 1993
Quantum calculations are reported for the intramolecular vibrational energy redistribution and absorption spectra of the first two excited states of the acetylenic CH stretch vibration in the polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si.
Marcus, R. A., Stuchebrukhov, A. A.
core   +1 more source

Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study

Condensed Matter Physics, 2021
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model.
V. Ravnik, B. Hribar-Lee, O. Pizio, M. Lukšič   +3 more
doaj   +1 more source

Ab initio Molecular Dynamics Study of Glycine Intramolecular Proton Transfer in Water

, 2005
We use ab initio molecular dynamics simulations to quantify structural and thermodynamic properties of a model proton transfer reaction that converts a neutral glycine molecule, stable in the gas phase, to the zwitterion that predominates in aqueous ...
Leung, Kevin, Rempe, Susan B.
core   +1 more source

Integration of circadian and hypoxia signaling via non‐canonical heterodimerization

FEBS Letters, EarlyView.
CLOCK, BMAL1, and HIFs are basic helix‐loop‐helix and Per‐Arnt‐Sim domain (bHLH‐PAS) proteins, which function as transcription factors. bHLH‐PAS proteins are designated in two classes. Many class I proteins are regulated by environmental signals via their PAS domains, but such signals have not been identified for all.
Sicong Wang, Katja A. Lamia
wiley   +1 more source

Isolation of Cellulose Nanofibers: Effect of Biotreatment on Hydrogen Bonding Network in Wood Fibers

International Journal of Polymer Science, 2011
The use of cellulose nanofibres as high-strength reinforcement in nano-biocomposites is very enthusiastically being explored due to their biodegradability, renewability, and high specific strength properties. Cellulose, through a regular network of inter-
Sreekumar Janardhnan, Mohini Sain
doaj   +1 more source

The role of activated carbon nanoparticles on hydro-degumming non-edible vegetable oils

Alexandria Engineering Journal, 2022
This study aims to assess the role of activated carbon nanoparticles in hydro-degumming non-edible vegetable oils. Bamboo Activated Carbon Nanoparticles (BAC-NPs) is added to oils in degumming process.
Syahruddin Syahruddin, Lilis Yuliati, Denny Widhiyanuriyawan, I.N.G. Wardana   +3 more
doaj   +1 more source

Collective excitations in liquid DMSO : FIR spectrum, Low frequency vibrational density of states and ultrafast dipolar solvation dynamics

, 2016
Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime.
Bagchi, Biman, Hazra, Milan
core   +1 more source