scholarly journals Role of Nitrogen containing heterocyclic compounds in Acyl co-A carboxylase carboxyltransferase: Docking with dynamic simulation studies

2022 ◽  
Vol 26(1) (26(1)) ◽  
pp. 1052-1060
Author(s):  
Manjiri D. BHOSALE ◽  
Asha B. THOMAS ◽  
Kiran Bharat LOKHANDE
Keyword(s):  
Dynamic Simulation ◽  
Heterocyclic Compounds ◽  
Simulation Studies

scholarly journals Novel nitrogen-containing heterocyclic compounds in GPR109A as an anti-hyperlipidemic: Homology modeling, docking, dynamic simulation studies

2020 ◽  
Vol 24 (4) ◽  
pp. 452-463
Author(s):  
Prajakta B. KOTHAWADE ◽  
Kiran Bharat LOKHANDE ◽  
Kakumani Venkateswara SWAMY ◽  
Sohan S. CHITLANGE ◽  
Asha B. THOMAS
Keyword(s):  
Homology Modeling ◽  
Dynamic Simulation ◽  
Heterocyclic Compounds ◽  
Simulation Studies

Dynamic simulation of sludge blanket movements in a full-scale rectangular sedimentation basin

1996 ◽  
Vol 33 (1) ◽  
pp. 89-99 ◽  
Author(s):  
F. Göhle ◽  
A. Finnson ◽  
B. Hultman
Keyword(s):  
Dynamic Simulation ◽  
Sewage Treatment ◽  
Sewage Treatment Plant ◽  
Treatment Plant ◽  
Full Scale ◽  
Simulation Studies ◽  
Separation Processes ◽  
Sedimentation Basin ◽  
Near Future ◽  
Sludge Concentration

Bromma sewage treatment plant in Stockholm is the second largest plant in Stockholm and will in the near future have requirements for nitrogen removal. This means that a higher sludge age must be used in the aeration basin. This may be accomplished by an increase of the sludge concentration up to values until the limiting solids flux is exceeded. Measurement of the sludge blanket level is a possibility for better control of the sedimentation basin. Different measurements were performed to evaluate the main factors influencing the level. Dynamic simulation studies were performed at Bromma sewage treatment plant in Stockholm of the sludge blanket level and the return sludge concentration in a full-scale sedimentation basin. The simulations were performed with the help of a Danish simulation package, EFOR (1992), in which both reactions in the aeration basin (mainly based on the IAWPRC model) and separation processes in the sedimentation basin (both clarification and thickening) can be studied. The thickening model is based on the solids flux theory and the Vesilind formula (1979). Different methods were compared for determination and use of characteristic parameters in the Vesilind formula.

Molecular Docking and Dynamic Simulation Studies of Terpenoids of I. wightii (Bentham) H. Hara against Acetylcholinesterase and Histone Deacetylase3 Receptors

2018 ◽  
Vol 14 (3) ◽  
pp. 234-245 ◽  
Author(s):  
Madhusudhanan Gogul Ramnath ◽  
Ramaraj Thirugnanasampandan ◽  
Nagarajan NagaSundaram ◽  
Gunasekaran Bhuvaneswari
Keyword(s):  
Molecular Docking ◽  
Dynamic Simulation ◽  
Simulation Studies

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.

From Lock-In to Transformation: A Path-Centric Theory of Emerging Technology an Organizing

2021 ◽  
Author(s):  
Brian T. Pentland ◽  
Youngjin Yoo ◽  
Jan Recker ◽  
Inkyu Kim
Keyword(s):  
Drug Discovery ◽  
Dynamic Simulation ◽  
Emerging Technologies ◽  
Emerging Technology ◽  
Basic Question ◽  
Transformative Change ◽  
Pharmaceutical Drug ◽  
Wide Range ◽  
Lock In

We offer a path-centric theory of emerging technology and organizing that addresses a basic question. When does emerging technology lead to transformative change? A path-centric perspective on technology focuses on the patterns of actions afforded by technology in use. We identify performing and patterning as self-reinforcing mechanisms that shape patterns of action in the domain of emerging technology and organizing. We use a dynamic simulation to show that performing and patterning can lead to a wide range of trajectories, from lock-in to transformation, depending on how emerging technology in use influences the pattern of action. When emerging technologies afford new actions that can be flexibly recombined to generate new paths, decisive transformative effects are more likely. By themselves, new affordances are not likely to generate transformation. We illustrate this theory with examples from the practice of pharmaceutical drug discovery. The path-centric perspective offers a new way to think about generativity and the role of affordances in organizing.

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