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https://www.readbyqxmd.com/read/29166559/dynamic-nature-of-thiolate-monolayer-in-au25-sr-18-nanoclusters
#1
Giovanni Salassa, Annelies Sels, Fabrizio Mancin, Thomas Burgi
Thiolate monolayer, protecting gold nanocluster, is the principal responsible of their chemical behavior and their interaction with the environment. Understanding the parameters that influence the sta-bility and reactivity of the monolayer will enable its precise and controlled functionalization. Here we present a protocol for the investigation of the monolayer reactivity in Au25(SR)18 based on MALDI mass spectrometry and NMR spectroscopy. Thiol ex-change reaction between cluster and thiol molecules has been inves-tigated showing how this reaction is affected by the thiol affinity for Au25...
November 22, 2017: ACS Nano
https://www.readbyqxmd.com/read/29166426/rhinology-future-debates-an-euforea-report
#2
W J Fokkens, C Bachert, M Bernal-Sprekelsen, J Bousquet, M Djandji, A Dorenbaum, D Hakimi-Mehr, S Hendry, C Hopkins, A Leunig, L Mannent, D Mucha, M Onerci, B Pugin, S Toppila-Salmi, P Rowe, S F Seys, S Stimson, A Strzembosz, P W Hellings
The first Rhinology Future Debates was held in Brussels in December 2016, organized by EUFOREA (European Forum for Research and Education in Allergy and Airways diseases). The purpose of these debates is to bring novel developments in the field of Rhinology to the attention of the medical, paramedical and patient community, in a highly credible and balanced context. For the first time in Rhinology, a peer to peer scientific exchange with key experts in the field of rhinology and key medical colleagues from leading industries let to a brainstorming and discussion event on a number of hot issues in Rhinology...
November 22, 2017: Rhinology
https://www.readbyqxmd.com/read/29166315/poly-implants-prosth%C3%A3-se-breast-implants-a-case-series-and-review-of-the-literature
#3
Doron Klein, Eran Hadad, Itay Wiser, Omer Wolf, Ortal Itzhaki Shapira, Shir Fucks, Lior Heller
BACKGROUND: Silicone breast implants from the French manufacturer Poly Implants Prosthèse (PIP) were recalled from the European market after the French regulator has revealed the implants contain non-medical-grade silicone filler. In December 2011, following a large increase in reported rupture rate and a possible cancer risk, the French Ministry of Health recommended consideration of the PIP explantation, regardless of their condition. In 2012, the Israel Ministry of Health recommended to replace the implants only upon suspected implant rupture...
November 21, 2017: Annals of Plastic Surgery
https://www.readbyqxmd.com/read/29166117/adsorption-and-conformations-of-lysozyme-and-%C3%AE-lactalbumin-at-a-water-octane-interface
#4
David L Cheung
As proteins contain both hydrophobic and hydrophilic amino acids, they will readily adsorb onto interfaces between water and hydrophobic fluids such as oil. This adsorption normally causes changes in the protein structure, which can result in loss of protein function and irreversible adsorption, leading to the formation of protein interfacial films. While this can be advantageous in some applications (e.g., food technology), in most cases it limits our ability to exploit protein functionality at interfaces...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166114/communication-recovering-the-flat-plane-condition-in-electronic-structure-theory-at-semi-local-dft-cost
#5
Akash Bajaj, Jon Paul Janet, Heather J Kulik
The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT) fails to recover the flat plane, exhibiting convex fractional charge errors (FCE) and concave fractional spin errors (FSE) that are related to delocalization and static correlation errors. We previously showed that DFT+U eliminates FCE but now demonstrate that, like other widely employed corrections (i...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166113/statistical-mechanics-of-transport-processes-in-active-fluids-equations-of-hydrodynamics
#6
Katherine Klymko, Dibyendu Mandal, Kranthi K Mandadapu
The equations of hydrodynamics including mass, linear momentum, angular momentum, and energy are derived by coarse-graining the microscopic equations of motion for systems consisting of rotary dumbbells driven by internal torques. In deriving the balance of linear momentum, we find that the symmetry of the stress tensor is broken due to the presence of non-zero torques on individual particles. The broken symmetry of the stress tensor induces internal spin in the fluid and leads us to consider the balance of internal angular momentum in addition to the usual moment of momentum...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166106/nodeless-vibrational-amplitudes-and-quantum-nonadiabatic-dynamics-in-the-nested-funnel-for-a-pseudo-jahn-teller-molecule-or-homodimer
#7
William K Peters, Vivek Tiwari, David M Jonas
The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166091/string-like-collective-motion-and-diffusion-in-the-interfacial-region-of-ice
#8
Xinyi Wang, Xuhang Tong, Hao Zhang, Jack F Douglas
We investigate collective molecular motion and the self-diffusion coefficient Ds of water molecules in the mobile interfacial layer of the secondary prismatic plane (112¯0) of hexagonal ice by molecular dynamics simulation based on the TIP4P/2005 water potential and a metrology of collective motion drawn from the field of glass-forming liquids. The width ξ of the mobile interfacial layer varies from a monolayer to a few nm as the temperature is increased towards the melting temperature Tm, in accordance with recent simulations and many experimental studies, although different experimental methods have differed in their precise estimates of the thickness of this layer...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166080/continuum-balances-from-extended-hamiltonian-dynamics
#9
Giulio G Giusteri, Paolo Podio-Guidugli, Eliot Fried
The classical procedure devised by Irving and Kirkwood in 1950 and completed slightly later by Noll produces counterparts of the basic balance laws of standard continuum mechanics starting from an ordinary Hamiltonian description of the dynamics of a system of material points. Post-1980 molecular dynamics simulations of the time evolution of such systems use extended Hamiltonians such as those introduced by Andersen, Nosé, and Parrinello and Rahman. The additional terms present in these extensions affect the statistical properties of the system so as to capture certain target phenomenologies that would otherwise be beyond reach...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166066/manipulation-of-pauli-spin-blockade-in-double-quantum-dot-systems
#10
WenJie Hou, YuanDong Wang, JianHua Wei, YiJing Yan
Pauli spin blockade (PSB) is a significant physical effect in double quantum dot (DQD) systems. In this paper, we start from the fundamental quantum model of the DQD with the electron-electron interaction being considered and then systematically study the PSB effect in DQD by using a recently developed nonperturbative method, the hierarchical equations of motion approach. By checking the current-voltage and nonequilibrium spectral function features, the physical picture of the PSB is explicitly elucidated. Then, various kinds of manipulation of PSBs are discussed, including gate voltage, exchange interaction, and electron spin resonance...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166056/understanding-the-effects-of-electronic-polarization-and-delocalization-on-charge-transport-levels-in-oligoacene-systems
#11
Christopher Sutton, Naga Rajesh Tummala, Travis Kemper, Saadullah G Aziz, John Sears, Veaceslav Coropceanu, Jean-Luc Brédas
Electronic polarization and charge delocalization are important aspects that affect the charge-transport levels in organic materials. Here, using a quantum mechanical/embedded-charge (QM/EC) approach based on a combination of the long-range corrected ωB97X-D exchange-correlation functional (QM) and charge model 5 (CM5) point-charge model (EC), we evaluate the vertical detachment energies and polarization energies of various sizes of crystalline and amorphous anionic oligoacene clusters. Our results indicate that QM/EC calculations yield vertical detachment energies and polarization energies that compare well with the experimental values obtained from ultraviolet photoemission spectroscopy measurements...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166050/plane-wave-pseudopotential-implementation-and-performance-of-scan-meta-gga-exchange-correlation-functional-for-extended-systems
#12
Yi Yao, Yosuke Kanai
We present the implementation and performance of the strongly constrained and appropriately normed, SCAN, meta-GGA exchange-correlation (XC) approximation in the planewave-pseudopotential (PW-PP) formalism using the Troullier-Martins pseudopotential scheme. We studied its performance by applying the PW-PP implementation to several practical applications of interest in condensed matter sciences: (a) crystalline silicon and germanium, (b) martensitic phase transition energetics of phosphorene, and (c) a single water molecule physisorption on a graphene sheet...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166042/laplace-transformed-multi-reference-second-order-perturbation-theories-in-the-atomic-and-active-molecular-orbital-basis
#13
Benjamin Helmich-Paris, Stefan Knecht
In the present article, we show how to formulate the partially contracted n-electron valence second-order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of orbital-energy denominators (OEDs). As atomic-orbital (AO) basis functions are inherently localized and the number of active orbitals is comparatively small, our formulation is particularly suited for a linearly scaling NEVPT2 implementation. In our formulation, there are two kinds of NEVPT2 energy contributions, which differ in the number of active orbitals in the two-electron integrals involved...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29166011/a-cooperative-folding-unit-as-the-structural-link-for-energetic-coupling-within-a-protein
#14
Nathan W Gardner, Sarah M McGinness, Jainik Panchal, Elizabeth M Topp, Chiwook Park
Previously, we demonstrated that ligand binding to Escherichia coli cofactor-dependent phosphoglycerate mutase (dPGM), a homodimeric protein, is energetically coupled with dimerization. The equilibrium unfolding of dPGM occurs with a stable, monomeric intermediate. Binding of several non-substrate metabolites stabilizes the dimeric native form over the monomeric intermediate, reducing the population of the intermediate. Both the active site and the dimer interface appear to be unfolded in the intermediate. We hypothesized that a loop containing residues 118-152 was responsible for the energetic coupling between the dimer interface and the distal active site and was unfolded in the intermediate...
November 22, 2017: Biochemistry
https://www.readbyqxmd.com/read/29166010/conformational-dynamics-of-asparagine-at-coiled-coil-interfaces
#15
Franziska Thomas, Ai Niitsu, Alain Oregioni, Gail J Bartlett, Derek N Woolfson
Coiled coils (CCs) are among the best-understood protein folds. Nonetheless, there are gaps in our knowledge of CCs. Notably, CCs are likely to be structurally more dynamic than often considered. Here, we explore this in an abundant class of CCs, parallel dimers, focusing on polar asparagine (Asn) residues in the hydrophobic interface. It is well documented that such inclusions discriminate between different CC oligomers, which has been rationalized in terms of whether the Asn can make side-chain hydrogen bonds or not...
November 22, 2017: Biochemistry
https://www.readbyqxmd.com/read/29165898/thrombocytopenia-associated-multi-organ-failure-secondary-to-hyperglycemic-hyperosmolar-non-ketotic-syndrome-a-case-report
#16
Naile Tufan-Pekkucuksen, Maria Carolina Gazzaneo, Natasha Susana Afonso, Sarah J Swartz, Joseph R Angelo, Poyyapakkam Srivaths
Thrombocytopenia associated multi-organ failure (TAMOF) is a clinical syndrome with features of new onset thrombocytopenia, increased lactate dehydrogenase, and multi-organ failure in critically ill patients. TAMOF can be the initial presentation of an underlying disease process or can develop during the course of illness either during the hospital stay. TAMOF has a high mortality rate if not treated; therefore, early detection is critical. TAMOF has been rarely reported in diabetic ketoacidosis. We are describing the first case of a patient diagnosed with hyperglycemic, hyperosmolar non-ketotic syndrome who developed TAMOF on the third day of his hospital course...
November 22, 2017: Pediatric Diabetes
https://www.readbyqxmd.com/read/29165876/effect-of-gamma-irradiation-on-dynamics-of-charge-exchange-processes-between-single-trap-and-nanowire-channel
#17
Ihor Zadorozhnyi, Jing Li, Sergii Pud, Hanna Hlukhova, Volodymyr Handziuk, Yurii Kutovyi, Mykhailo Petrychuk, Svetlana Vitusevich
In the present study, transport properties and single trap phenomena in silicon nanowire (NW) field-effect transistors (FETs) are reported. The dynamic behavior of drain current in NW FETs studied before and after gamma radiation treatment deviates from the predictions of the Shockley-Read-Hall model and is explained by the concept taking into account an additional energy barrier in the accumulation regime. It is revealed that dynamics of charge exchange processes between single trap and nanowire channel strongly depend on gamma radiation treatment...
November 22, 2017: Small
https://www.readbyqxmd.com/read/29165821/glomeromycotina-what-is-a-species-and-why-should-we-care
#18
Thomas D Bruns, Nicolas Corradi, Dirk Redecker, John W Taylor, Maarja Öpik
A workshop at the recent International Conference on Mycorrhiza was focused on species recognition in Glomeromycotina and parts of their basic biology that define species. The workshop was motivated by the paradigm-shifting evidence derived from genomic data for sex and for the lack of heterokaryosis, and by published exchanges in Science that were based on different species concepts and have led to differing views of dispersal and endemism in these fungi. Although a lively discussion ensued, there was general agreement that species recognition in the group is in need of more attention, and that many basic assumptions about the biology of these important fungi including sexual or clonal reproduction, similarity or dissimilarity of nuclei within an individual, and species boundaries need to be re-examined and scrutinized with current techniques...
November 22, 2017: New Phytologist
https://www.readbyqxmd.com/read/29165802/treatment-of-severe-drug-reactions-by-hemodialysis
#19
Rokea A El-Azhary, Michael Z Wang, Ashley B Wentworth, LaTonya J Hickson
BACKGROUND: Extracorporeal treatments such as hemodialysis and plasma exchange are lifesaving measures in the treatment of drug poisoning. This treatment method generally is not used for severe cutaneous and systemic drug reactions. METHODS: Here, we describe three cases wherein hemodialysis therapy was instrumental in reversing the adverse drug reaction. RESULTS: In the cases of severe cutaneous drug reactions reviewed, patients presented with linear immunoglobulin A bullous dermatosis, acute generalized exanthematous pustulosis, and toxic epidermal necrolysis...
November 22, 2017: International Journal of Dermatology
https://www.readbyqxmd.com/read/29165776/model-driven-gas-exchange-monitoring-in-the-critically-ill
#20
Cosmin Ion Balan, Adrian View-Kim Wong
Understanding pulmonary gas exchange performance is a dynamic process which, depending on clinical context, exhibits different levels of complexity. Global tools such as tension-based indexes yield clinically crucial information under very specific conditions. Yet, accurate mechanistic insight can only originate in model-based tools. One-parameter models such as shunt or dead space are well established in clinical practice whilst two or three-parameter models have just been advanced and their role is yet to be delineated...
November 22, 2017: Anaesthesiology Intensive Therapy
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