Search results for "Molecules"
showing 10 items of 1147 documents
Molecular Selectivity of CH 4 –C 2 H 6 Mixed Hydrates: A GCMC Study
2021
International audience; In this paper, we report the first grand canonical Monte Carlo simulation study aiming at characterizing the competitive trapping of CH4 and C2H6 molecules into clathrate hydrates under temperature conditions typical of those encountered at the surface of Titan. Various compositions of the fluid in contact with the clathrate phase have been considered in the simulations, including pure methane, pure ethane, and mixed fluids made of various methane/ethane ratios. The trapping isotherms obtained from the simulations clearly show that ethane molecules can be enclathrated at lower pressures than methane molecules. In addition, they provide evidence that the methane molec…
Clinical manifestations of the anti-IgLON5 disease
2017
Objective:To report the presentation, main syndromes, human leukocyte antigen (HLA) association, and immunoglobulin G (IgG) subclass in the anti-IgLON5 disease: a disorder with parasomnias, sleep apnea, and IgLON5 antibodies.Methods:This was a retrospective clinical analysis of 22 patients. The IgG subclass was determined using reported techniques.Results:Patients' median age was 64 years (range 46–83). Symptoms that led to initial consultation included sleep problems (8 patients; 36%), gait abnormalities (8; 36%), bulbar dysfunction (3; 14%), chorea (2; 9%), and cognitive decline (1; 5%). By the time of diagnosis of the disorder, 4 syndromes were identified: (1) a sleep disorder with paras…
The influence of solvent on conformational properties of peptides with Aib residue—a DFT study
2017
The conformational propensities of the Aib residue on the example of two model peptides Ac-Aib-NHMe (1) and Ac-Aib-NMe2 (2), were studied by B3LYP and M06-2X functionals, in the gas phase and in the polar solvents. To verify the reliability of selected functionals, we also performed MP2 calculations for the tested molecules in vacuum. Polarizable continuum models (PCM and SMD) were used to estimate the solvent effect. Ramachandran maps were calculated to find all energy minima. Noncovalent intramolecular interactions due to hydrogen-bonds and dipole attractions between carbonyl groups are responsible for the relative stabilities of the conformers. In order to verify the theoretical results,…
Intramolecular proton transfer of serine in aqueous solution. Mechanism and energetics
2000
Serine amino acid in aqueous solution is theoretically studied at the B3PW91/6-31+G** level using a dielectric continuum solvent model. Neutral and zwitterionic structures in the gas phase and in solution are described and the proton-transfer mechanism is discussed. A neutral conformation in which the carboxyl hydrogen atom is already oriented toward the amino group seems to be the absolute energy minimum in the gas phase and the most stable neutral form in solution. The absolute energy minimum in solution is a zwitterionic form. The energy barrier for proton transfer is predicted to be very small, in particular when zero-point-energy contributions are added. Our calculations allow the dyna…
Psoriatic arthritis and COVID ‐19 pandemic: Consequences in medical treatment?
2020
The COVID‐19 pandemic has a strong negative impact on human society world‐wide. Patients with immune‐mediated disease may be prone to an increased risk of infection and/ or more severe course. We review the available data for patients with psoriatic arthritis (PSA) and systemic treatments. Current treatment options are summarized. Based upon the experience with COVID‐19 the following problems are addressed: (a) Can systemic treatment reduce comorbidities of PsA that are also comorbidities for COVID‐19? Does systemic medical treatment pose an increased risk of infection with SARS‐CoV‐2? Does systemic drug therapy have an impact on the risk of pulmonary fibrosis ‐ a factor with strong negativ…
High resolution molecular spectroscopy of the sulfur-containing XY2 type molecules.
2010
In this thesis, we analyzed the high resolution absorption molecular spectra of H2S, D2S, HDS and SO2 registered for the first time or with better experimental characteristics as compared with those registered before. For the first time in the practice of rotation-vibrational spectroscopy in the frame of the devel- oped method of "global ftting" the analysis of 22 bands (as a whole more than 9700 rotation- vibrational lines) of D2S molecule is realized. This method of "global fitting" is developed with regard to molecules of Cs symmetry; on this basis a simultaneous analysis of all the known up to the present rotation-vibrational spectra of HDS molecule is realized. The SPGF method is appli…
Algebraic study of pyramidal molecules in the very excited vibrational states.
2005
In the frame of the algebraic formalism U(p+1), we developed the method to build a vibrational Hamiltonian corresponding to a set of three identical oscillators. In order to test the model, we apply it to the molecules of stibine and arsine. We introduce a supplementary intermediate group K(3) inspired by the similar formalism used in nuclear physics. This group K(3) gives additional labels for classification of the energy levels. The eigenvalues of these invariant operators distinguish the local states of the molecule. Then we study the coupling of the vibrational modes of stretching and bending for the non plane XY3 molecules. We present the construction of an algebraic operator of coupli…
Self-assembly of a bioelastomeric structure: solution dynamics and the spinodal and coacervation lines.
1990
The stability, metastability, and instability regions of aqueous solutions of a representative synthetic bioelastomeric polymer, poly (Val-Pro-Gly-Val-Gly), were determined by a combined use of elastic and quasi-elastic light scattering experiments. The approach followed here offers the attractive advantage of singling out the relevant contributions to the total scattering even in the presence of traces of noninteracting larger sized impurities. Conclusions so reached were checked by means of independent experiments. The present results provide descriptions of the very early events in the physics of bioelastogenesis in terms of general polymer science and phase transitions, and in terms of …
Efficient polarization of high-angular-momentum systems
2016
We propose methods of optical pumping that are applicable to open, high-angular-momentum transitions in atoms and molecules, for which conventional optical pumping would lead to significant population loss. Instead of applying circularly polarized cw light, as in conventional optical pumping, we propose to use techniques for coherent population transfer (e.g., adiabatic fast passage) to arrange the atoms so as to increase the entropy removed from the system with each spontaneous decay from the upper state. This minimizes the number of spontaneous-emission events required to produce a stretched state, thus reducing the population loss due to decay to other states. To produce a stretched stat…
Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition
2016
We describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a nonequilibrium steady state. We apply this method to study the globule-stretch transition of a single tethered model polymer in shear flow. The folding and unfolding rates of the coarse-grained model agree with the original detailed model. We demonstrate that the folding and unfolding proceeds through the same narrow region of configuration space but along different cycles.