Development of an Information System of Structures and Force Field Parameters of Chemical Compounds from Sri Lankan Flora

2018 ◽  
Vol 21 (8) ◽  
pp. 550-556 ◽  
Author(s):  
Samith Rathnayake ◽  
Samantha Weerasinghe
Keyword(s):  
Information System ◽  
Sri Lanka ◽  
Force Field ◽  
Dynamic Properties ◽  
Chemical Compounds ◽  
Sri Lankan ◽  
Web Based ◽  
Chemical Structures ◽  
Phytochemical Compounds ◽  
Force Field Parameters

Background: Sri Lanka offers a huge diversity of flora with a large proportion of those being endemic to the island. Both the endemic and native plants species serve as a rich bank of phytochemicals. Method: In this study, “Sri Lankan Flora” an online web-based information system of phytochemical compounds isolated from the flora of Sri Lanka was proposed. Results: The database contained 3D structures of those compounds, calculated quantitativestructure- activity relationship (QSAR) data and the GROMOS 54a7 force field parameters for each and every compound. The manually curated chemical structures, activities and force field parameters provide a possible direct avenue for computer-aided drug discovery. The present study is a continuing project with a wider goal of building up a database, not only for assisting the computeraided drug designing process, but also for other chemical applications, as the database includes structural, physical, chemical and dynamic properties of chemical compounds of the flora of Sri Lanka. The database is freely accessible at http://science.cmb.ac.lk/tools/slflora.

The impacts of terrorism on risk perception and travel behaviour of the Dutch market: Sri Lanka as a case study

2020 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Rami K. Isaac ◽  
Annika Van den Bedem
Keyword(s):  
Risk Perception ◽  
Sri Lanka ◽  
Travel Behaviour ◽  
Research Process ◽  
Sri Lankan ◽  
Web Based ◽  
Content Type ◽  
Managerial Implications ◽  
The Impact

Purpose This study aims to examine the impact of terrorism on risk perception and travel behaviour of the Dutch market towards Sri Lanka. Design/methodology/approach The research process involved an online self-administered method created with one of the leading research and web-based survey tools called Qualtrics. The questionnaire was filled in by 328 respondents. Findings Findings indicate that Sri Lankan is perceived to be a relatively safe destination. However, the likeliness of visiting the country is unlikely. The respondents with past travel experience (PTE) perceive Sri Lanka to be safer than those without PTE and are more likely to revisit. Male respondents have a higher safety perception of Sri Lanka than women. Most of the respondents see Sri Lanka as an attractive destination and would consider travelling there with children. Research limitations/implications The majority of the respondents are female and aged between 18 to 29 years old. The majority of the respondents’ children were already 19 or older and not accompanying their parents on holiday. This study has managerial implications for Sri Lanka’s tourism board that could work on developing a marketing strategy that focusses on promoting Sri Lanka as a safe destination in combination with all the other unique selling points. Originality/value To the best of author’s knowledge, no analysis has been so far published with a focus on the impact of terrorism on risk perception and attitudes of the Dutch tourist towards Sri Lanka. The aim of this paper is to close the existing gap in the literature and to provide valuable knowledge on the influence of terrorism on risk perception and attitudes of the Dutch tourists’ travel behaviour towards Sri Lanka as a destination.

scholarly journals A Web-Based GIS and Remote Sensing Framework for Spatial Information System (SIS): A Case Study in Nuwaraeliya, Sri Lanka

2010 ◽  
Vol 19 (4) ◽  
pp. 106-116 ◽  
Author(s):  
P. K. S. C. Jayasinghe ◽  
H. A. Adornado ◽  
Masao Yoshida ◽  
D. A. L. Leelamanie
Keyword(s):  
Remote Sensing ◽  
Information System ◽  
Sri Lanka ◽  
Spatial Information ◽  
Web Based ◽  
Gis And Remote Sensing

scholarly journals The Role of Surfactant Force Field on the Properties of Liquid/Liquid Interfaces

2019 ◽  
Author(s):  
Michael Servis ◽  
Alex McCue ◽  
Amanda Casella ◽  
Aurora Clark
Keyword(s):  
Hydrogen Bonding ◽  
Thermodynamic Properties ◽  
Force Field ◽  
Driving Forces ◽  
Dynamic Properties ◽  
Dynamics Simulation ◽  
Liquid Interfaces ◽  
Force Field Parameters ◽  
Organizational Patterns ◽  
The Impact

Surfactant-laden liquid/liquid interfaces mediate numerous chemical processes, from commercial applications of microemulsions to chemical separations. Classical molecular dynamics simulation is a prevalent method for studying microscopic and thermodynamic properties of such interfaces. However, the extent to which these features can be reliably predicted, and the variations in predicted behavior, depend upon the force field parameters employed. At present, the impact of force fields upon simulated properties is relatively understudied. Yet recent advances to sampling and analysis algorithms are increasing the interpretation of simulation data and therefore understanding force field dependence is increasingly relevant. In this study, the impact of the force field of the surfactant tri-n-butyl phosphate (TBP), as well as that of water, is investigated at a water/(n-hexane + surfactant) interface. Empirical charge scaling was employed to modulate the hydrophilicity of the surfactant. As anticipated, the relative hydrophilicity of TBP influences a number of properties, including the adsorbed concentrations of TBP at the interface, and macroscopic properties that result from hydrogen bonding interactions, such as interfacial tension and width. The dynamic properties of solvents at the interface are strongly modulated by the variation in hydrogen bond strength caused by different charge scaling of the TBP model. This includes the residence times of water at the interface, where stronger water-TBP hydrogen bonding causes long-lived residences. Interestingly, there are a number of features that are relatively insensitive to the TBP hydrophilicity. In one important case, the concentration of water-bridged TBP dimers was only impacted for the least hydrophilic model. As these dimeric species are the building block of surface protrusions that lead to water transport across the interface, this implies that collective organizational patterns and surface structures that derive from multiple driving forces (e.g. TBP hydrophilicity and organic solvent free energies of solvation) are less sensitive to individual force field parameters. Further, we note that competitive interactions can "cancel" the effects of changing TBP charge on interfacial properties. One example is the orientation and hydrogen bonding structure of interfacial water, where the direct TBP-water hydrogen bonding competes against the indirect TBP-induced interfacial roughness. In combination, these observations may assist future simulation studies in calibrating surfactant models to, or interpreting results of, a broad range of dynamic, structural and thermodynamic properties.

scholarly journals School Health Programme in Sri Lanka: Assessment using WHO’s ‘4S’ Framework

2019 ◽  
Vol 29 (Supplement_4) ◽  
Author(s):  
N Wickramasinghe ◽  
A Lokubalasooriya ◽  
C Vithana ◽  
N Hemachandra
Keyword(s):  
Information System ◽  
Sri Lanka ◽  
Health Information ◽  
National Health ◽  
School Health ◽  
Health Information System ◽  
Sri Lankan ◽  
Manual Search ◽  
School Health Programme ◽  
Health Programmes

Abstract Background Sri Lanka has one of the oldest school health programmes (SHP) in the region, which was started in 1918, and at present caters for 70% of adolescents in the country. This study assessed the implementation status of the Sri Lankan SHP. Methods This review was conducted by a panel of experts adopting a participatory approach. Policies and supporting documents were collected from the relevant sectors of the Ministry of Health and Ministry of Education using electronic and manual search and by visiting institutions/resource persons. The WHO’s ’4S’ Framework; consisting of strategic information (S1), supportive evidence-informed policies (S2), strengthening services for adolescents (S3) and strengthening collaboration with other sectors (S4); was used as the guiding framework to analyse the strengths and weaknesses of the SHP. Results Having a comprehensive national health information system was the main strength on S1, gaps in timeliness, completeness and accuracy of the data, and the lack of evidence on perceived health needs of school children were the main weaknesses. On S2, Sri Lanka has a strong unifying policy platform supportive of the SHP, but the timeliest need is to finalise the School Health Policy. More than 90% island-wide coverage of school medical inspection was the main strength on S3, while focusing more on physical health and less emphasis on promoting mental health in the existing service package and gaps in the referral/follow-up were the weaknesses. On S4, school staff focusing more on achieving academic-related outcomes and focusing less on health-related activities, undue media and industry influence hindering the promotion of healthy behaviours in school settings were the main challenges. Conclusions Despite several emerging challenges, the SHP in Sri Lanka is one of the best school health programmes in the region with more than 90% island-wide coverage of health services. Key messages The SHP in Sri Lanka, which is one of the oldest and the best school health programmes in the region, caters for 70% of adolescents in the country. Assessment of Sri Lankan SHP according to the WHO’s ‘4S’ Framework revealed multiple strengths such as comprehensive national health information system and high island-wide coverage.

scholarly journals The Role of Surfactant Force Field on the Properties of Liquid/Liquid Interfaces

2019 ◽  
Author(s):  
Michael Servis ◽  
Alex McCue ◽  
Amanda Casella ◽  
Aurora Clark
Keyword(s):  
Hydrogen Bonding ◽  
Thermodynamic Properties ◽  
Force Field ◽  
Driving Forces ◽  
Dynamic Properties ◽  
Dynamics Simulation ◽  
Liquid Interfaces ◽  
Force Field Parameters ◽  
Organizational Patterns ◽  
The Impact

Surfactant-laden liquid/liquid interfaces mediate numerous chemical processes, from commercial applications of microemulsions to chemical separations. Classical molecular dynamics simulation is a prevalent method for studying microscopic and thermodynamic properties of such interfaces. However, the extent to which these features can be reliably predicted, and the variations in predicted behavior, depend upon the force field parameters employed. At present, the impact of force fields upon simulated properties is relatively understudied. Yet recent advances to sampling and analysis algorithms are increasing the interpretation of simulation data and therefore understanding force field dependence is increasingly relevant. In this study, the impact of the force field of the surfactant tri-n-butyl phosphate (TBP), as well as that of water, is investigated at a water/(n-hexane + surfactant) interface. Empirical charge scaling was employed to modulate the hydrophilicity of the surfactant. As anticipated, the relative hydrophilicity of TBP influences a number of properties, including the adsorbed concentrations of TBP at the interface, and macroscopic properties that result from hydrogen bonding interactions, such as interfacial tension and width. The dynamic properties of solvents at the interface are strongly modulated by the variation in hydrogen bond strength caused by different charge scaling of the TBP model. This includes the residence times of water at the interface, where stronger water-TBP hydrogen bonding causes long-lived residences. Interestingly, there are a number of features that are relatively insensitive to the TBP hydrophilicity. In one important case, the concentration of water-bridged TBP dimers was only impacted for the least hydrophilic model. As these dimeric species are the building block of surface protrusions that lead to water transport across the interface, this implies that collective organizational patterns and surface structures that derive from multiple driving forces (e.g. TBP hydrophilicity and organic solvent free energies of solvation) are less sensitive to individual force field parameters. Further, we note that competitive interactions can "cancel" the effects of changing TBP charge on interfacial properties. One example is the orientation and hydrogen bonding structure of interfacial water, where the direct TBP-water hydrogen bonding competes against the indirect TBP-induced interfacial roughness. In combination, these observations may assist future simulation studies in calibrating surfactant models to, or interpreting results of, a broad range of dynamic, structural and thermodynamic properties.

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>

The Role of Music and Allied Arts in Public Writings on Cultural Diversity: “People of Sri Lanka”

2020 ◽  
Vol 6 ◽  
pp. 93-100
Author(s):  
Gisa Jähnichen
Keyword(s):  
Sri Lanka ◽  
Cultural Diversity ◽  
South Asia ◽  
Case Studies ◽  
Sri Lankan ◽  
Culturally Different ◽  
The World ◽  
Official Languages ◽  
The Way

The Sri Lankan Ministry of National Coexistence, Dialogue, and Official Languages published the work “People of Sri Lanka” in 2017. In this comprehensive publication, 21 invited Sri Lankan scholars introduced 19 different people’s groups to public readers in English, mainly targeted at a growing number of foreign visitors in need of understanding the cultural diversity Sri Lanka has to offer. This paper will observe the presentation of these different groups of people, the role music and allied arts play in this context. Considering the non-scholarly design of the publication, a discussion of the role of music and allied arts has to be supplemented through additional analyses based on sources mentioned by the 21 participating scholars and their fragmented application of available knowledge. In result, this paper might help improve the way facts about groups of people, the way of grouping people, and the way of presenting these groupings are displayed to the world beyond South Asia. This fieldwork and literature guided investigation should also lead to suggestions for ethical principles in teaching and presenting of culturally different music practices within Sri Lanka, thus adding an example for other case studies.

PERANCANGAN SISTEM INFORMASI GEOGRAFIS PARIWISATA BERBASIS WEB DI DINAS KEPEMUDAAN DAN OLAHRAGA DAN PARIWISATA KABUPATEN KEBUMEN

2019 ◽  
Vol 2 (1) ◽  
pp. 23-34
Author(s):  
Ari Waluyo ◽  
Satria Budi Santoso
Keyword(s):  
Information System ◽  
Geographical Information System ◽  
System Development ◽  
Unified Modeling Language ◽  
Geographic Information ◽  
Geographical Information ◽  
Web Based ◽  
Unified Modeling ◽  
Tourism Information ◽  
Object Oriented Approach

The purpose of this research is to know the geographic information system of tourism that is in Dinas Kepemudaan dan Olahraga dan Pariwisata Kebumen Regency and develop it Research methods used by doing observationin Dinas Kepemudaan dan Olahraga dan Pariwisata Kebumen Regency, then proceed with the system development method. the research method used is by the method of SDLC (System Development Life Cycle). By using the Software Notepad ++ to build tourism Geographical Information System web-based. PHP as a programming language, MySQL as the database server and the design of the map using the Google Maps API. The object-oriented approach that is used UML (Unified Modeling Language) can explain the flow of the existing system. Dinas Kepemudaan dan Olahraga dan Pariwisata Kebumen Regency has been doing promotion through mass media such as newspapers and brochures in the delivery of information. But the way is not enough to inform tourism and places of attractions. It is therefore through the design of Geographical information system of tourism was able to resolve the issue. After the results of the study of geographic information systems is expected delivery of tourism information becomes more widespread, and the tourists could be quick and precise in finding information a tourist want to visit.

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