Results 61 to 70 of about 2,359,470 (362)
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 +6 more
doaj +1 more source
Electronic and Transport Properties of Radially Deformed Double-walled Carbon Nanotube Intramolecular Junction [PDF]
Physics Letters A 330, 238 (2004), 2007 The electronic and transport property of a radially deformed double-walled carbon nanotube (DWNT) intramolecular junction (IMJ) has been studied by the tight-binding (TB) model combined with the first-principle calculations. The geometrical structures of the DWNT IMJ have been first optimized in energy by the universal force field (UFF) method.
arxiv +1 more source
Control of oxidation and spin state in a single-molecule junction [PDF]
, 2018 The oxidation and spin state of a metal–organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe porphyrin molecule in the force field of the ...
Braun, Lukas +6 more
core +3 more sources
Visualizing Intramolecular Dynamics of Membrane Proteins
International Journal of Molecular Sciences, 2022 Membrane proteins play important roles in biological functions, with accompanying allosteric structure changes. Understanding intramolecular dynamics helps elucidate catalytic mechanisms and develop new drugs.
Tatsunari Ohkubo +15 more
semanticscholar +1 more source
Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency [PDF]
, 2017 A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules.
Bing Zhang (129) +9 more
core +2 more sources
On the zwitterionic nature of gas-phase peptides and protein ions. [PDF]
PLoS Computational Biology, 2010 Determining the total number of charged residues corresponding to a given value of net charge for peptides and proteins in gas phase is crucial for the interpretation of mass-spectrometry data, yet it is far from being understood.
Roberto Marchese +3 more
doaj +1 more source
Proteins: Structure, Function, and Bioinformatics, 2022 Independent force field validation is an essential practice to keep track of developments and for performing meaningful Molecular Dynamics simulations.
Kasper B Pedersen +2 more
semanticscholar +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
Applied Sciences, 2020 The one-dimensional Schrödinger equation, applied to the H2 intramolecular stretch coordinate in singly to quadruply occupied large cages in extended Type II (sII) hydrogen clathrate hydrate, was solved numerically herein via potential-energy scans from ...
Christian J. Burnham +3 more
doaj +1 more source
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model [PDF]
, 2011 The two-phase thermodynamic (2PT) model is used to determine the absolute entropy and energy of carbon dioxide over a wide range of conditions from molecular dynamics trajectories.
Goddard, William A., III +4 more
core +1 more source