Atomistic Simulation Studies of Mineral Surfaces and the Role of Impurities on Their Structure and Stability

1994 ◽  
Vol 58A (2) ◽  
pp. 688-689 ◽  
Author(s):  
S. C. Parker
Keyword(s):  
Atomistic Simulation ◽  
Simulation Studies ◽  
Mineral Surfaces ◽  
Structure And Stability

scholarly journals Structure of the full-length human Pannexin1 channel and insights into its role in pyroptosis

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Sensen Zhang ◽  
Baolei Yuan ◽  
Jordy Homing Lam ◽  
Jun Zhou ◽  
Xuan Zhou ◽  
...  
Keyword(s):  
Md Simulation ◽  
Potential Role ◽  
Md Simulations ◽  
Full Length ◽  
Inflammasome Activation ◽  
Simulation Studies ◽  
Cryo Electron Microscopy ◽  
Gating Mechanism ◽  
Atp Efflux

AbstractPannexin1 (PANX1) is a large-pore ATP efflux channel with a broad distribution, which allows the exchange of molecules and ions smaller than 1 kDa between the cytoplasm and extracellular space. In this study, we show that in human macrophages PANX1 expression is upregulated by diverse stimuli that promote pyroptosis, which is reminiscent of the previously reported lipopolysaccharide-induced upregulation of PANX1 during inflammasome activation. To further elucidate the function of PANX1, we propose the full-length human Pannexin1 (hPANX1) model through cryo-electron microscopy (cryo-EM) and molecular dynamics (MD) simulation studies, establishing hPANX1 as a homo-heptamer and revealing that both the N-termini and C-termini protrude deeply into the channel pore funnel. MD simulations also elucidate key energetic features governing the channel that lay a foundation to understand the channel gating mechanism. Structural analyses, functional characterizations, and computational studies support the current hPANX1-MD model, suggesting the potential role of hPANX1 in pyroptosis during immune responses.

scholarly journals Role of the N-terminus in the structure and stability of chicken annexin V

FEBS Letters ◽  
1997 ◽  
Vol 416 (2) ◽  
pp. 217-220 ◽  
Author(s):  
David Arboledas ◽  
Nieves Olmo ◽  
Mª Antonia Lizarbe ◽  
Javier Turnay
Keyword(s):  
Annexin V ◽  
Structure And Stability ◽  
N Terminus

scholarly journals Моделирование твердых растворов NaGd(MoO-=SUB=-4-=/SUB=-)-=SUB=-2-=/SUB=-- NaEu(MoO-=SUB=-4-=/SUB=-)-=SUB=-2-=/SUB=- и Na-=SUB=-2-=/SUB=-Gd-=SUB=-4-=/SUB=-(MoO-=SUB=-4-=/SUB=-)-=SUB=-7-=/SUB=--Na-=SUB=-2-=/SUB=-Eu-=SUB=-4-=/SUB=-(MoO-=SUB=-4-=/SUB=-)-=SUB=-7-=/SUB=- методом межатомных потенциалов

2019 ◽  
Vol 61 (4) ◽  
pp. 678
Author(s):  
В.Б. Дудникова ◽  
Е.В. Жариков ◽  
Н.Н. Еремин
Keyword(s):  
Solid Solutions ◽  
Atomistic Simulation ◽  
Statistical Distribution ◽  
Partial Ordering ◽  
Interatomic Potentials ◽  
Vibrational Entropy ◽  
Solid State Lasers ◽  
General Utility ◽  
Gadolinium Molybdate

AbstractSimulation of the solid solutions in the system of double sodium–gadolinium and sodium–europium molybdates, which are promising matrices for solid state lasers and phosphors has been carried out by the method of interatomic potentials. Two types of solid solutions have been studied, one of which contains finite components corresponding to the stoichiometric NaGd(MoO_4)_2–NaEu(MoO_4)_2 compositions with statistical distribution of cations in the crystal lattice. Another object is a cation-deficient Na_2Gd_4(MoO_4)_7–Na_2Eu_4(MoO_4)_7 system, in which we have examined the variants of statistical distribution and partial ordering of cations over structural positions. Atomistic simulation has been performed using the GULP 4.0.1 software package (General Utility Lattice Program). It is shown that when we pass from sodium-gadolinium molybdate to sodium-europium molybdate, both of stoichiometric and cation-deficient compositions, an increase in the unit cell volume is observed, while the density of the crystal, the energy of interatomic interactions in the structure, the vibrational entropy and the heat capacity decrease along with increasing europium content. The energy of interatomic interactions in the structure for cation-deficient solid solutions is less than for stoichiometric ones. Other aforementioned characteristics for cation-deficient solid solutions have greater values than for stoichiometric ones. The role of cluster europium centers in concentration quenching in NaGd(MoO_4)_2–NaEu(MoO_4)_2 solid solutions has been examined.

Atomistic Simulation of Mineral Surfaces and Interfaces

1999 ◽  
pp. 629-653 ◽  
Author(s):  
N. H. Leeuw ◽  
D. J. Harris ◽  
P. J. Lawrence ◽  
S. C. Parker
Keyword(s):  
Atomistic Simulation ◽  
Mineral Surfaces ◽  
Surfaces And Interfaces

scholarly journals An Analysis for the Use of Simulation Modeling in Reducing Patient Waiting Time in Emergency Departments (EDs) in Hospitals

2020 ◽  
Vol 7 (1) ◽  
pp. 52-64
Author(s):  
Shailesh Narayanrao Khekale ◽  
Ramesh D. Askhedkar ◽  
Rajesh H. Parikh
Keyword(s):  
Waiting Time ◽  
Simulation Modeling ◽  
Healthcare Services ◽  
Healthcare Systems ◽  
Simulation Studies ◽  
Patient Dissatisfaction ◽  
Patient Waiting Time ◽  
Speed Accuracy ◽  
Patient Waiting

The emergency department (ED) plays crucial role in providing 24-hour healthcare services to the ill with speed, accuracy, and sympathy. ED faces the problem of patient waiting time, which leads to patient dissatisfaction and patient crowding. This paper presents a systematic literature review of simulation of ED in healthcare systems from 1970 to 2013. The objectives of this review are to highlight the importance and role of simulation studies to solve the problem of patient waiting time faced by the ED. It also discusses how simulation can be better applied as a tool to solve these problems. The authors found that these simulation studies focus important insights into ED problems, but they also had some limitations that should be addressed.

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