Pharmacokinetic Modeling in Nano-formulations: Concept, Implementation and Challenges

2019 ◽  
Vol 24 (43) ◽  
pp. 5175-5180 ◽  
Author(s):  
Jatinder Kaur Mukker ◽  
Ravi Shankar Prasad Singh
Keyword(s):  
Drug Delivery ◽  
Modeling And Simulation ◽  
Small Molecules ◽  
Pharmacokinetic Modeling ◽  
Simulation Techniques ◽  
Modeling Techniques

The properties of nanoparticles can be exploited to overcome challenges in drug delivery. By virtue of its design and size, the pharmacokinetics of nanoparticles are different than other small molecules. Modeling and simulation techniques have great potential to be used in nanoformulation development; however, their use in optimization of nanoformulation is very limited. This review highlights the differences in absorption, distribution, metabolism and excretion (ADME) characteristics of nanoparticles, use of modeling and simulation techniques in nanoformulation development and challenges in the implementation of modeling techniques.

A Perspective on Modeling Materials in Extreme Environments: Oxidation of Ultrahigh-Temperature Ceramics

MRS Bulletin ◽  
2006 ◽  
Vol 31 (5) ◽  
pp. 410-418 ◽  
Author(s):  
Angelo Bongiorno ◽  
Clemens J. Först ◽  
Rajiv K. Kalia ◽  
Ju Li ◽  
Jochen Marschall ◽  
...  
Keyword(s):  
Modeling And Simulation ◽  
Atomistic Simulation ◽  
Extreme Environments ◽  
Protective Layer ◽  
Ceramic Composites ◽  
Atomistic Modeling ◽  
Temperature Oxidation ◽  
Simulation Techniques ◽  
Oxidation Resistant ◽  
Ultrahigh Temperature

AbstractThe broader context of this discussion, based on a workshop where materials technologists and computational scientists engaged in a dialogue, is an awareness that modeling and simulation techniques and computational capabilities may have matured sufficiently to provide heretofore unavailable insights into the complex microstructural evolution of materials in extreme environments.As an example, this article examines the study of ultrahigh-temperature oxidation-resistant ceramics, through the combination of atomistic simulation and selected experiments.We describe a strategy to investigate oxygen transport through a multi-oxide scale—the protective layer of ultrahigh-temperature ceramic composites ZrB2-SiC and HfB2-SiC—by combining first-principles and atomistic modeling and simulation with selected experiments.

scholarly journals A Comprehensive Review of Cholinesterase Modeling and Simulation

Biomolecules ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 580
Author(s):  
Danna De Boer ◽  
Nguyet Nguyen ◽  
Jia Mao ◽  
Jessica Moore ◽  
Eric J. Sorin
Keyword(s):  
Modeling And Simulation ◽  
Binding Site ◽  
Catalytic Efficiency ◽  
Site Location ◽  
Simulation Techniques ◽  
Therapeutic Value ◽  
Docking Calculations ◽  
Computer Based ◽  
Dynamics Simulations ◽  
And Function

The present article reviews published efforts to study acetylcholinesterase and butyrylcholinesterase structure and function using computer-based modeling and simulation techniques. Structures and models of both enzymes from various organisms, including rays, mice, and humans, are discussed to highlight key structural similarities in the active site gorges of the two enzymes, such as flexibility, binding site location, and function, as well as differences, such as gorge volume and binding site residue composition. Catalytic studies are also described, with an emphasis on the mechanism of acetylcholine hydrolysis by each enzyme and novel mutants that increase catalytic efficiency. The inhibitory activities of myriad compounds have been computationally assessed, primarily through Monte Carlo-based docking calculations and molecular dynamics simulations. Pharmaceutical compounds examined herein include FDA-approved therapeutics and their derivatives, as well as several other prescription drug derivatives. Cholinesterase interactions with both narcotics and organophosphate compounds are discussed, with the latter focusing primarily on molecular recognition studies of potential therapeutic value and on improving our understanding of the reactivation of cholinesterases that are bound to toxins. This review also explores the inhibitory properties of several other organic and biological moieties, as well as advancements in virtual screening methodologies with respect to these enzymes.

Granular Flow Modeling and Simulation Using a Dynamic Finite Element Method

2007 ◽  
Author(s):  
M. A. Kabir ◽  
C. Fred Higgs ◽  
Michael R. Lovell
Keyword(s):  
Finite Element ◽  
Modeling And Simulation ◽  
Granular Flow ◽  
Flow Behavior ◽  
Food Service ◽  
Complex Nature ◽  
Complex Flow ◽  
Dual Nature ◽  
Simulation Techniques ◽  
Flow Phenomena

Granular flow behavior is of fundamental interest to the engineering and scientific community because of the prevalence of these flows in the pharmaceutical, agricultural, food service, and powder manufacturing industries. Granular materials exhibit very complex behavior, oftentimes acting as solids and at other times as fluids. This dual nature leads to very complex and rich behavior, which is not yet well understood. Therefore, the present investigation introduces a new technique that can potentially be used to unveil the mystery of granular flow phenomena. To this end, advanced finite element modeling and simulation techniques have been applied to the study of the complex nature of granular flow. More specifically, the explicit dynamic code LS-DYNA has been utilized to gain an understanding of the complex flow nature and collision stresses of granules in a shear cell.

scholarly journals Finite element simulation of sink pass round tubes using Ansys

2012 ◽  
pp. 179-188 ◽  
Author(s):  
M.P. Nagarkar ◽  
R.N. Zaware ◽  
S.G. Ghalme
Keyword(s):  
Modeling And Simulation ◽  
Product Quality ◽  
Metal Forming ◽  
Cold Working ◽  
Ansys Software ◽  
Simulation Techniques ◽  
Element Simulation ◽  
Simulation Results ◽  
Von Mises ◽  
Von Mises Stresses

Modeling and simulation of metal forming processes are increasingly in demand from the industry as the resulting models are found to be valuable tools considering the optimization of the existing and development of new processes. By the application of modeling and simulation techniques, it is possible to reduce the number of time-consuming experiments such as prototyping. Seamless tubes of various sizes and shapes are manufactured by various processes like sinking, fixed plug, floating plug, moving mandrel, cold working and hot working. The present work deals with the simulation of round tubes while passing through the sink pass, using ANSYS software. The simulation results are the displacement and von Mises stresses. The procedure can be used to improve the product quality and to study the effect of various parameters like die angle on the product quality.

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