Search results for "Proton"
showing 10 items of 5886 documents
Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase
2005
We have studied the dependence of the chemical reaction mechanism of L-lactate dehydrogenase (LDH) on the protonation state of titratable residues and on the level of the quantum mechanical (QM) description by means of hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods; this methodology has allowed clarification of the timing of the hydride transfer and proton transfer components that hitherto had not been possible to state definitively. Ferrer Castillo, Silvia, Silvia.Ferrer@uv.es, Silla Santos, Estanislao, Estanislao.Silla@uv.es ; Tuñon Garcia de Vicuña, Ignacio Nilo, Ignacio.Tunon@uv.es
Molecular orbital studies on the mechanism of catalytic isomerization of xylenes III. Protonation channels
1981
Abstract The isoenergetic lines of the interaction energy between a bare proton and ortho-, meta- , and para -xylene have been calculated in order to detect both the best approaching channel and the preferred protonation positions. The channels found direct the protonation to the following ring positions: 4 and 5 for o -xylene, 4 and 6 for m -xylene, and 2 equivalents for p -xylene. The overall interaction energy determines the protonation positions on each isomer and the most important contributions to it are the electrostatic term in o -xylene, the polarization term in p -xylene, and both terms equally in m -xylene. These results are in agreement with the experimental findings and appear …
Measurement of proton electromagnetic form factors in the time-like region using initial state radiation at BESIII
2021
Physics letters / B 817, 136328 (2021). doi:10.1016/j.physletb.2021.136328
Three nuclei n.m.r. spectroscopy of dimethoate compounds. A large solvent effect on the31PSC1H vicinal coupling
1977
Proton, phosphorus and carbon magnetic resonance spectra of dimethoate, dimethoxon, des-N-methyldimethoate, ω-hydroxydimethoate, trimethyldithiophosphate and O,O-dimethyldithiophosphate in different solvents have been measured. Most of the n.m.r. parameters were characteristic of the structural environment of the corresponding nucleus and solvent-independent. However, in the amide structures dimethoate, dimethoxon, des-N-methyldimethoate and ω-hydroxydimethoate the 31PSC1H vicinal coupling showed an unusually large solvent effect of a 2.3 to 6.5 Hz decrease when CDCI3 was replaced by acetone-d6 or DMSO-d6.
A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes
2008
Abstract The complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHnCl3−n ligands and the stability of H3BNHnCl3−n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of “s” character in these bonds.
Study of Two-Photon Exchange via the Beam Transverse Single Spin Asymmetry in Electron-Proton Elastic Scattering at Forward Angles over a Wide Energy…
2020
We report on a new measurement of the beam transverse single spin asymmetry in electron-proton elastic scattering, $A^{ep}_{\perp}$, at five beam energies from 315.1 MeV to 1508.4 MeV and at a scattering angle of $30^{\circ} < \theta < 40^{\circ}$. The covered $Q^2$ values are 0.032, 0.057, 0.082, 0.218, 0.613 (GeV/c)$^2$. The measurement clearly indicates significant inelastic contributions to the two-photon-exchange (TPE) amplitude in the low-$Q^2$ kinematic region. No theoretical calculation is able to reproduce our result. Comparison with a calculation based on unitarity, which only takes into account elastic and $\mathrm{\pi N}$ inelastic intermediate states, suggests that there are ot…
Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer
2016
In constant pH molecular dynamics simulations, the protonation states of titratable sites can respond to changes of the pH and of their electrostatic environment. Consequently, the number of protons bound to the biomolecule, and therefore the overall charge of the system, fluctuates during the simulation. To avoid artifacts associated with a non-neutral simulation system, we introduce an approach to maintain neutrality of the simulation box in constant pH molecular dynamics simulations, while maintaining an accurate description of all protonation fluctuations. Specifically, we introduce a proton buffer that, like a buffer in experiment, can exchange protons with the biomolecule enabling its…
"Table 22" of "Measurements of Wgamma and Zgamma production in pp collisions at sqrt{s}= 7 TeV with the ATLAS detector at the LHC"
2014
95% C.L. observed and expected upper limits on fiducial cross section of spin 1 narrow resonance decays to Wgamma (l;nu;gamma) final state.
"Table 7" of "Search for Heavy Long-Lived Charged Particles with the ATLAS detector in pp collisions at sqrt(s) = 7 TeV"
2011
The expected production cross-section for R-hadron events and the 95% CL limit as a function of the gluino mass and for different gluino-ball fractions. Also shown are the 1 sig limits for the 0.1 gluino-ball fraction.RE = P P --> R-HADRON X.
"Table 11" of "Femtoscopy of pp collisions at sqrt{s}=0.9 and 7 TeV at the LHC with two-pion Bose-Einstein correlations"
2016
Parameters of the three-dimensional Exponential-Gaussian-Exponential fits to the complete set of the correlation functions in 8 ranges in multiplicity and 6 in $k_{\rm T}$ for pp collisions at $\sqrt{s}$=7 TeV and 4 ranges in multiplicity and 6 in kT for pp collisions at $\sqrt{s}$=0.9 TeV.