Results 91 to 100 of about 1,659,912 (338)

High Order Split Operators for the Time-Dependent Wavepacket method of Triatomic Reactive Scattering in Hyperspherical Coordinates

open access: yesEntropy, 2019
Since the introduction of a series of methods for solving the time-dependent Schrödinger equation (TDSE) in the 80s of the last centry, such as the Fourier transform, the split operator (SO), the Chebyshev polynomial propagator, and complex ...
Umair Umer   +3 more
doaj   +1 more source

Chemical reaction dynamics [PDF]

open access: yesProceedings of the National Academy of Sciences, 2008
Understanding the motions of the constituent atoms in reacting molecules lies at the heart of chemistry and is the central focus of chemical reaction dynamics. The most detailed questions one can ask are about the evolution of molecules prepared in a single quantum state to products in individual states, and both calculations and experiments are ...
openaire   +1 more source

Potential therapeutic targeting of BKCa channels in glioblastoma treatment

open access: yesMolecular Oncology, EarlyView.
This review summarizes current insights into the role of BKCa and mitoBKCa channels in glioblastoma biology, their potential classification as oncochannels, and the emerging pharmacological strategies targeting these channels, emphasizing the translational challenges in developing BKCa‐directed therapies for glioblastoma treatment.
Kamila Maliszewska‐Olejniczak   +4 more
wiley   +1 more source

Exclusive roaming mechanism for the Cl + C2H2→C2H + HCl bimolecular reaction

open access: yesNature Communications
The conventional understanding of bimolecular reactions, which either proceed directly via well-defined transition states or pass through potential energy wells, is well-established.
Yuyao Bai   +7 more
doaj   +1 more source

Irreversibble Bimolecular Reactions of Langevin Particles

open access: yes, 2000
The reaction A+B --> B is studied when the reactants diffuse in phase space, i.e. their dynamics is described by the Langevin equation. The steady-state rate constants are calculated for both the target (static A and mobile B's) and trapping (mobile A ...
Berezhkovskii, A. M.   +2 more
core   +1 more source

ATF4‐mediated stress response as a therapeutic vulnerability in chordoma

open access: yesMolecular Oncology, EarlyView.
We screened 5 chordoma cell lines against 100+ inhibitors of epigenetic and metabolic pathways and kinases and identified halofuginone, a tRNA synthetase inhibitor. Mechanistically halofuginone induces an integrated stress response, with eIF2alpha phosphorylation, activation of ATF4 and its target genes CHOP, ASNS, INHBE leading to cell death ...
Lucia Cottone   +11 more
wiley   +1 more source

Dielectric and Wavefunction Engineering of Electron Spin Lifetime in Colloidal Nanoplatelet Heterostructures

open access: yesAdvanced Science
Colloidal semiconductor nanoplatelets (NPLs) have emerged as low‐cost and free‐standing alternates of traditional quantum wells. The giant heavy‐ and light‐hole splitting in NPLs allows for efficient optical spin injection.
Yulu Li   +4 more
doaj   +1 more source

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

open access: yesMolecules, 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   +4 more
doaj   +1 more source

Exact Persistence Exponent for One-dimensional Potts Models with Parallel Dynamics

open access: yes, 2001
We obtain \theta_p(q) = 2\theta_s(q) for one-dimensional q-state ferromagnetic Potts models evolving under parallel dynamics at zero temperature from an initially disordered state, where \theta_p(q) is the persistence exponent for parallel dynamics and ...
Derrida B   +4 more
core   +1 more source

Cell surface interactome analysis identifies TSPAN4 as a negative regulator of PD‐L1 in melanoma

open access: yesMolecular Oncology, EarlyView.
Using cell surface proximity biotinylation, we identified tetraspanin TSPAN4 within the PD‐L1 interactome of melanoma cells. TSPAN4 negatively regulates PD‐L1 expression and lateral mobility by limiting its interaction with CMTM6 and promoting PD‐L1 degradation.
Guus A. Franken   +7 more
wiley   +1 more source

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