scholarly journals Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges

2020 ◽  
Vol 48 (W1) ◽  
pp. W591-W596 ◽  
Author(s):  
Tomáš Raček ◽  
Ondřej Schindler ◽  
Dominik Toušek ◽  
Vladimír Horský ◽  
Karel Berka ◽  
...  
Keyword(s):  
Web Application ◽  
Atomic Charge ◽  
Atomic Charges ◽  
Calculation Methods ◽  
Web Based ◽  
Fast Calculation ◽  
Partial Charges ◽  
Partial Atomic Charges ◽  
Empirical Approaches ◽  
Highly Cited

Abstract Partial atomic charges serve as a simple model for the electrostatic distribution of a molecule that drives its interactions with its surroundings. Since partial atomic charges are frequently used in computational chemistry, chemoinformatics and bioinformatics, many computational approaches for calculating them have been introduced. The most applicable are fast and reasonably accurate empirical charge calculation approaches. Here, we introduce Atomic Charge Calculator II (ACC II), a web application that enables the calculation of partial atomic charges via all the main empirical approaches and for all types of molecules. ACC II implements 17 empirical charge calculation methods, including the highly cited (QEq, EEM), the recently published (EQeq, EQeq+C), and the old but still often used (PEOE). ACC II enables the fast calculation of charges even for large macromolecular structures. The web server also offers charge visualization, courtesy of the powerful LiteMol viewer. The calculation setup of ACC II is very straightforward and enables the quick calculation of high-quality partial charges. The application is available at https://acc2.ncbr.muni.cz.

scholarly journals Optimized SQE atomic charges for peptides accessible via a web application

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Ondřej Schindler ◽  
Tomáš Raček ◽  
Aleksandra Maršavelski ◽  
Jaroslav Koča ◽  
Karel Berka ◽  
...  
Keyword(s):  
Web Application ◽  
Atomic Charge ◽  
Atomic Charges ◽  
Calculation Methods ◽  
Minimization Method ◽  
Large Molecules ◽  
Charge Equilibration ◽  
Electronegativity Equalization Method ◽  
Macromolecular Systems ◽  
Partial Atomic Charges

Abstract Background Partial atomic charges find many applications in computational chemistry, chemoinformatics, bioinformatics, and nanoscience. Currently, frequently used methods for charge calculation are the Electronegativity Equalization Method (EEM), Charge Equilibration method (QEq), and Extended QEq (EQeq). They all are fast, even for large molecules, but require empirical parameters. However, even these advanced methods have limitations—e.g., their application for peptides, proteins, and other macromolecules is problematic. An empirical charge calculation method that is promising for peptides and other macromolecular systems is the Split-charge Equilibration method (SQE) and its extension SQE+q0. Unfortunately, only one parameter set is available for these methods, and their implementation is not easily accessible. Results In this article, we present for the first time an optimized guided minimization method (optGM) for the fast parameterization of empirical charge calculation methods and compare it with the currently available guided minimization (GDMIN) method. Then, we introduce a further extension to SQE, SQE+qp, adapted for peptide datasets, and compare it with the common approaches EEM, QEq EQeq, SQE, and SQE+q0. Finally, we integrate SQE and SQE+qp into the web application Atomic Charge Calculator II (ACC II), including several parameter sets. Conclusion The main contribution of the article is that it makes SQE methods with their parameters accessible to the users via the ACC II web application (https://acc2.ncbr.muni.cz) and also via a command-line application. Furthermore, our improvement, SQE+qp, provides an excellent solution for peptide datasets. Additionally, optGM provides comparable parameters to GDMIN in a markedly shorter time. Therefore, optGM allows us to perform parameterizations for charge calculation methods with more parameters (e.g., SQE and its extensions) using large datasets. Graphic Abstract

scholarly journals High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

2021 ◽  
Author(s):  
Andrew S. Rosen ◽  
Victor Fung ◽  
Patrick Huck ◽  
Cody T. O'Donnell ◽  
Matthew K. Horton ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Web Application ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Band Gaps ◽  
Atomic Charges ◽  
Metal Organic ◽  
Hybrid Functionals ◽  
Partial Atomic Charges

With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs) for (opto)electronic and energy storage applications, we present a new dataset of predicted electronic structure properties for thousands of MOFs carried out using multiple density functional approximations. Compared to more accurate hybrid functionals, we find that the widely used PBE generalized gradient approximation (GGA) functional severely underpredicts MOF band gaps in a largely systematic manner for semi-conductors and insulators without magnetic character. However, an even larger and less predictable disparity in the band gap prediction is present for MOFs with open-shell 3d transition metal cations. With regards to partial atomic charges, we find that different density functional approximations predict similar charges overall, although hybrid functionals tend to shift electron density away from the metal centers and onto the ligand environments compared to the GGA point of reference. Much more significant differences in partial atomic charges are observed when comparing different charge partitioning schemes. We conclude by using the new dataset of computed MOF properties to train machine learning models that can rapidly predict MOF band gaps for all four density functional approximations considered in this work, paving the way for future high-throughput screening studies. To encourage exploration and reuse of the theoretical calculations presented in this work, the curated data is made publicly available via an interactive and user-friendly web application on the Materials Project.

scholarly journals COMPARAÇÃO ENTRE MÉTODOS PARA DETERMINAÇÃO DE CARGAS ATÔMICAS EM SISTEMAS MOLECULARES: A MOLÉCULA N-{N-(PTERINA-7-IL)CARBONILGLICIL}-L-TIROSINA (NNPT)

Química Nova ◽  
2020 ◽  
Author(s):  
Fernanda Botelho ◽  
Roberta Oliveira ◽  
Joyce Almeida ◽  
Tanos França ◽  
Itamar Borges
Keyword(s):  
Dipole Moment ◽  
Atomic Charge ◽  
Basis Sets ◽  
Atomic Charges ◽  
Resonance Effects ◽  
Molecular Systems ◽  
Moment Vector ◽  
Different Types ◽  
Partial Atomic Charges ◽  
Charge Calculations

COMPARISON BETWEEN ATOMIC CHARGE METHODS FOR MOLECULAR SYSTEMS: THE N-{N-(PTERIN-7-YL) CARBONYLGLYCYL}-L-TYROSINE (NNPT) MOLECULE. Selecting a method to compute partial atomic charges is not trivial because different methods usually provide different charge values and there is no consensus on the most useful approach. In this work, Mulliken, MBS, Chelp, Chelpg, MK, Hirshfeld, NPA, DMA and AIM methods were selected to compute atomic charges and electric dipole moment vector of N-{N-(Pterin-7-yl)carbonylglycyl}-L-tyrosine molecule, a ricin inhibitor which has different types of bonds and chemical environments. While MBS and DMA methods provided the most chemically consistent charges according to atomic electronegativity and electron resonance effects criteria, Chelp, Chelpg and MK had the worst performances. Atomic charges and dipole moment calculated by the Hirshfeld method had the smallest magnitudes, a well-known behavior. Despite the differences among atomic charges predicted by all methods, the direction of the dipole moment vector was essentially the same. Further charge calculations using different basis sets and quantum methods indicated that the dependency on this aspect was the highest for Mulliken and Chelp and the lowest for MBS, Hirshfeld and DMA methods. Thus, results point to MBS and DMA as the most suitable methods for computing chemically consistent atomic charges and dipole moment vectors of similar systems for different applications; e.g., molecular dynamics.

ANALYZING AND IMPROVING WEB APPLICATION QUALITY USING DESIGN PATTERNS

2012 ◽  
Vol 2 (2) ◽  
pp. 112-116
Author(s):  
Shikha Bhatia ◽  
Mr. Harshpreet Singh
Keyword(s):  
Web Application ◽  
Design Pattern ◽  
Design Patterns ◽  
Web Applications ◽  
Past Research ◽  
Software Systems ◽  
Interactive Software ◽  
Web Based ◽  
Software Application ◽  
Execution Speed

With the mounting demand of web applications, a number of issues allied to its quality have came in existence. In the meadow of web applications, it is very thorny to develop high quality web applications. A design pattern is a general repeatable solution to a generally stirring problem in software design. It should be noted that design pattern is not a finished product that can be directly transformed into source code. Rather design pattern is a depiction or template that describes how to find solution of a problem that can be used in many different situations. Past research has shown that design patterns greatly improved the execution speed of a software application. Design pattern are classified as creational design patterns, structural design pattern, behavioral design pattern, etc. MVC design pattern is very productive for architecting interactive software systems and web applications. This design pattern is partition-independent, because it is expressed in terms of an interactive application running in a single address space. We will design and analyze an algorithm by using MVC approach to improve the performance of web based application. The objective of our study will be to reduce one of the major object oriented features i.e. coupling between model and view segments of web based application. The implementation for the same will be done in by using .NET framework.

eMap: A Web Application for Identifying and Visualizing Electron or Hole Hopping Pathways in Proteins

2019 ◽  
Author(s):  
Ruslan N. Tazhigulov ◽  
James R. Gayvert ◽  
Melissa Wei ◽  
Ksenia B. Bravaya
Keyword(s):  
Web Application ◽  
Shortest Paths ◽  
Coarse Grained ◽  
Decay Parameter ◽  
Electron Hole ◽  
Web Based ◽  
Aromatic Amino Acid Residue ◽  
Pathways Model ◽  
Visualization Tools ◽  
Effective Decay

<p>eMap is a web-based platform for identifying and visualizing electron or hole transfer pathways in proteins based on their crystal structures. The underlying model can be viewed as a coarse-grained version of the Pathways model, where each tunneling step between hopping sites represented by electron transfer active (ETA) moieties is described with one effective decay parameter that describes protein-mediated tunneling. ETA moieties include aromatic amino acid residue side chains and aromatic fragments of cofactors that are automatically detected, and, in addition, electron/hole residing sites that can be specified by the users. The software searches for the shortest paths connecting the user-specified electron/hole source to either all surface-exposed ETA residues or to the user-specified target. The identified pathways are ranked based on their length. The pathways are visualized in 2D as a graph, in which each node represents an ETA site, and in 3D using available protein visualization tools. Here, we present the capability and user interface of eMap 1.0, which is available at https://emap.bu.edu.</p>

scholarly journals An Interactive Web Application for the Statistical Analysis of Continuous Glucose Monitoring Data in Epidemiological Studies

2021 ◽  
pp. 193229682098557
Author(s):  
Alysha M. De Livera ◽  
Jonathan E. Shaw ◽  
Neale Cohen ◽  
Anne Reutens ◽  
Agus Salim
Keyword(s):  
Continuous Glucose Monitoring ◽  
Web Application ◽  
Diabetes Management ◽  
Glucose Monitoring ◽  
Epidemiological Studies ◽  
Interactive Software ◽  
Web Based ◽  
Software Applications ◽  
Visualization Of Data ◽  
User Friendly

Motivation: Continuous glucose monitoring (CGM) systems are an essential part of novel technology in diabetes management and care. CGM studies have become increasingly popular among researchers, healthcare professionals, and people with diabetes due to the large amount of useful information that can be collected using CGM systems. The analysis of the data from these studies for research purposes, however, remains a challenge due to the characteristics and large volume of the data. Results: Currently, there are no publicly available interactive software applications that can perform statistical analyses and visualization of data from CGM studies. With the rapidly increasing popularity of CGM studies, such an application is becoming necessary for anyone who works with these large CGM datasets, in particular for those with little background in programming or statistics. CGMStatsAnalyser is a publicly available, user-friendly, web-based application, which can be used to interactively visualize, summarize, and statistically analyze voluminous and complex CGM datasets together with the subject characteristics with ease.

scholarly journals Preventive Measures for Cross Site Request Forgery Attacks on Web-based Applications

2018 ◽  
Vol 7 (4.15) ◽  
pp. 130
Author(s):  
Emil Semastin ◽  
Sami Azam ◽  
Bharanidharan Shanmugam ◽  
Krishnan Kannoorpatti ◽  
Mirjam Jonokman ◽  
...  
Keyword(s):  
Web Application ◽  
Web Applications ◽  
Operating Cycle ◽  
Web Application Security ◽  
Web Based ◽  
Business World ◽  
Application Security ◽  
Server Side ◽  
Combined Solution ◽  
Cross Site Request Forgery

Today’s contemporary business world has incorporated Web Services and Web Applications in its core of operating cycle nowadays and security plays a major role in the amalgamation of such services and applications with the business needs worldwide. OWASP (Open Web Application Security Project) states that the effectiveness of security mechanisms in a Web Application can be estimated by evaluating the degree of vulnerability against any of the nominated top ten vulnerabilities, nominated by the OWASP. This paper sheds light on a number of existing tools that can be used to test for the CSRF vulnerability. The main objective of the research is to identify the available solutions to prevent CSRF attacks. By analyzing the techniques employed in each of the solutions, the optimal tool can be identified. Tests against the exploitation of the vulnerabilities were conducted after implementing the solutions into the web application to check the efficacy of each of the solutions. The research also proposes a combined solution that integrates the passing of an unpredictable token through a hidden field and validating it on the server side with the passing of token through URL.  

Implementation of Web Application for Disease Prediction Using AI

2020 ◽  
pp. 5-9
Author(s):  
Manasvi Srivastava ◽  
◽  
Vikas Yadav ◽  
Swati Singh ◽  
◽  
...  
Keyword(s):  
Web Application ◽  
Ad Hoc ◽  
Data Extraction ◽  
Extraction Methods ◽  
Web Page ◽  
Web Based ◽  
Web Extraction ◽  
Web Scraping ◽  
Audio Video ◽  
Manual Extraction

The Internet is the largest source of information created by humanity. It contains a variety of materials available in various formats such as text, audio, video and much more. In all web scraping is one way. It is a set of strategies here in which we get information from the website instead of copying the data manually. Many Web-based data extraction methods are designed to solve specific problems and work on ad-hoc domains. Various tools and technologies have been developed to facilitate Web Scraping. Unfortunately, the appropriateness and ethics of using these Web Scraping tools are often overlooked. There are hundreds of web scraping software available today, most of them designed for Java, Python and Ruby. There is also open source software and commercial software. Web-based software such as YahooPipes, Google Web Scrapers and Firefox extensions for Outwit are the best tools for beginners in web cutting. Web extraction is basically used to cut this manual extraction and editing process and provide an easy and better way to collect data from a web page and convert it into the desired format and save it to a local or archive directory. In this paper, among others the kind of scrub, we focus on those techniques that extract the content of a Web page. In particular, we use scrubbing techniques for a variety of diseases with their own symptoms and precautions.

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