Results 101 to 110 of about 380,728 (341)
Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface [PDF]
, 2011 The hydroxylation structural features of the first adsorption layer and its connection to proton transfer reactivity have been studied for the ZnO-liquid water interface at room temperature. Molecular dynamics simulations employing the ReaxFF forcefield
Goddard, William A., III +4 more
core
, 2017 Density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems.
Bernales, Varinia +2 more
core +2 more sources
Molecular Oncology, EarlyView.CDK11 inhibition stabilises the tumour suppressor p53 and triggers the production of an alternative p21WAF1 splice variant p21L, through the inactivation of the spliceosomal protein SF3B1. Unlike the canonical p21WAF1 protein, p21L is localised in the cytoplasm and has reduced cell cycle‐blocking activity.
Radovan Krejcir +12 more
wiley +1 more source
, 2018 We propose to couple a state-resolved rovibrational coarse-grain model to a stochastic particle method for simulating internal energy excitation and dissociation of a molecular gas. An existing coarse-grain model based on the NASA Ames ab initio database
Magin, Thierry E., Torres, Erik
core +1 more source
FEBS Open Bio, EarlyView.Cleavable N‐terminal Thioredoxin fusion enabled soluble expression and purification of otherwise insoluble SARS‐CoV‐2 Nucleocapsid (N) protein. A four‐step purification strategy yielded highly homogeneous, RNA‐free N protein. Binding assays showed high RNA affinity (Kd ~ 28 nm). The study will facilitate high‐resolution structural studies of N protein,
Shweta Singh, Gagan D. Gupta
wiley +1 more source
Molecules, 2019 In the study reported herein, glovebox-protected X-ray photoelectron spectroscopy (XPS) and in situ Hall charge carrier measurements provide new insights into the surface physical chemistry of gaseous H2, CO2, and H2+CO2 combined with nanostructured In2O(
Joel Y. Y. Loh, Nazir P. Kherani
doaj +1 more source
Detection of interstellar SO(+) - A diagnostic of dissociative shock chemistry
The Astrophysical Journal, 1992 SO + , predicted to form efficiently by dissociative shocks (Neufeld & Dalgarno, 1989, ApJ, 340), has been detected in the shocked molecular clump IC 443G, by means of four transitions at 3 and 1.3 mm wavelength. Its large line width establishes its formation by shocks, and the physical conditions derived from statistical equilibrium calculations match
openaire +2 more sources
A quantum chemistry study of the dissociation and isomerization reactions of methylene amidogene
Journal of Molecular Structure: THEOCHEM, 2007 Abstract Quantum chemistry calculations at the MP2 and MRCI levels have been used to compute the energies of the stationary points and the minimum energy pathways (MEPs) between them for the dissociation and isomerization reactions of the methylene amido-gene radical. The MEPs for H2CN → trans-HCNH → cis-HCNH, H2CN → H + HCN, cis-HCNH → H + {HCN, HNC}
Metropoulos, Aristophanes +1 more
openaire +2 more sources
Evolution of PAHs in photodissociation regions: Hydrogenation and charge states
, 2013 Various studies have emphasized variations of the charge state and composition of the interstellar polycyclic aromatic hydrocarbon (PAH) population in photodissociation regions (PDRs). We aim to model the spatial evolution of the charge and hydrogenation
Joblin, C., Montillaud, J., Toublanc, D.
core +1 more source
Thermodynamics and Chemistry of the Early Universe [PDF]
, 2018 The interplay between chemistry and thermodynamics determines the final outcome of the process of gravitational collapse and sets the conditions for the formation of the first cosmological objects, including primordial supermassive black holes.
Bovino, Stefano, Galli, Daniele
core +2 more sources