Automated generation of policies to support elastic scaling in cloud environments

2017 ◽  
Author(s):  
Richard Gil Martinez ◽  
Antónia Lopes ◽  
Luís Rodrigues
Keyword(s):  
Automated Generation ◽  
Cloud Environments ◽  
Elastic Scaling

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

Automated generation of burnup chain for reactor analysis applications

Kerntechnik ◽  
2017 ◽  
Vol 82 (2) ◽  
pp. 196-205
Author(s):  
V.-P. Tran ◽  
H.-N. Tran ◽  
A. Yamamoto ◽  
T. Endo
Keyword(s):  
Automated Generation

An Efficient, Secure, and Queryable Encryption for NoSQL-Based Databases Hosted on Untrusted Cloud Environments

2019 ◽  
Vol 13 (2) ◽  
pp. 14-31
Author(s):  
Mamdouh Alenezi ◽  
Muhammad Usama ◽  
Khaled Almustafa ◽  
Waheed Iqbal ◽  
Muhammad Ali Raza ◽  
...  
Keyword(s):  
Query Processing ◽  
State Of The Art ◽  
Data Communication ◽  
Nosql Databases ◽  
High Concern ◽  
Cloud Environments ◽  
High Scalability ◽  
And Performance ◽  
Secure Query Processing ◽  
Security Concern

NoSQL-based databases are attractive to store and manage big data mainly due to high scalability and data modeling flexibility. However, security in NoSQL-based databases is weak which raises concerns for users. Specifically, security of data at rest is a high concern for the users deployed their NoSQL-based solutions on the cloud because unauthorized access to the servers will expose the data easily. There have been some efforts to enable encryption for data at rest for NoSQL databases. However, existing solutions do not support secure query processing, and data communication over the Internet and performance of the proposed solutions are also not good. In this article, the authors address NoSQL data at rest security concern by introducing a system which is capable to dynamically encrypt/decrypt data, support secure query processing, and seamlessly integrate with any NoSQL- based database. The proposed solution is based on a combination of chaotic encryption and Order Preserving Encryption (OPE). The experimental evaluation showed excellent results when integrated the solution with MongoDB and compared with the state-of-the-art existing work.

scholarly journals Responsive and Personalized Web Layouts with Integer Programming

2021 ◽  
Vol 5 (EICS) ◽  
pp. 1-23
Author(s):  
Markku Laine ◽  
Yu Zhang ◽  
Simo Santala ◽  
Jussi P. P. Jokinen ◽  
Antti Oulasvirta
Keyword(s):  
Integer Programming ◽  
Web Design ◽  
Web Pages ◽  
Web Page Design ◽  
Automated Generation ◽  
Novel Approach ◽  
Wide Range ◽  
Responsive Design ◽  
Responsive Web Design ◽  
Page Design

Over the past decade, responsive web design (RWD) has become the de facto standard for adapting web pages to a wide range of devices used for browsing. While RWD has improved the usability of web pages, it is not without drawbacks and limitations: designers and developers must manually design the web layouts for multiple screen sizes and implement associated adaptation rules, and its "one responsive design fits all" approach lacks support for personalization. This paper presents a novel approach for automated generation of responsive and personalized web layouts. Given an existing web page design and preferences related to design objectives, our integer programming -based optimizer generates a consistent set of web designs. Where relevant data is available, these can be further automatically personalized for the user and browsing device. The paper includes presentation of techniques for runtime adaptation of the designs generated into a fully responsive grid layout for web browsing. Results from our ratings-based online studies with end users (N = 86) and designers (N = 64) show that the proposed approach can automatically create high-quality responsive web layouts for a variety of real-world websites.

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