scholarly journals Accurate Prediction of Hydration Sites of Proteins Using Energy Model With Atom Embedding

2021 ◽  
Vol 8 ◽  
Author(s):  
Pin Huang ◽  
Haoming Xing ◽  
Xun Zou ◽  
Qi Han ◽  
Ke Liu ◽  
...  

We propose a method based on neural networks to accurately predict hydration sites in proteins. In our approach, high-quality data of protein structures are used to parametrize our neural network model, which is a differentiable score function that can evaluate an arbitrary position in 3D structures on proteins and predict the nearest water molecule that is not present. The score function is further integrated into our water placement algorithm to generate explicit hydration sites. In experiments on the OppA protein dataset used in previous studies and our selection of protein structures, our method achieves the highest model quality in terms of F1 score, compared to several previous studies.

Author(s):  
W. H. Marshall ◽  
G. Sierp ◽  
T. Barbalho ◽  
F. T. Christiansen ◽  
S. Scholz ◽  
...  

1993 ◽  
Vol 137 ◽  
pp. 672-674
Author(s):  
Andrew Jones

Our understanding of Solar structure has increased dramatically in the last couple of decades thanks mainly to the opening of new windows of observation providing high quality data to theoreticians with access to powerful computing facilities. Two of the new windows were UV and X-ray images of the Sun, allowing a detailed view of the upper solar atmosphere, and the development of very high resolution spectrometers allowing us to exploit the solar oscillations to probe the internal structure of the Sun. It is the goal of PRISMA to extend these techniques to other stars, which using the Sun as a calibration point will allow us to explore stellar structure and evolution in ways not possible now.In this poster I will present a possible selection of instruments able to achieve this goal, and explain some of the rationale in their design. A more general overview is presented by T. Appouchaux also in these proceedings. It must be stressed that these are not the definitive instruments to be flown on PRISMA, but rather result from a study to show the feasibility of such a mission. Should PRISMA be chosen as the next ESA medium sized mission, an ‘Announcement of Opportunity’ wiH be issued by ESA and the responses of all people interested in constructing the instrument will be considered.


2011 ◽  
Vol 19 (3) ◽  
pp. 135-145 ◽  
Author(s):  
Ma del Mar García-Gil ◽  
Eduardo Hermosilla ◽  
Daniel Prieto-Alhambra ◽  
Francesc Fina ◽  
Magdalena Rosell ◽  
...  

Author(s):  
Mary Kay Gugerty ◽  
Dean Karlan

Without high-quality data, even the best-designed monitoring and evaluation systems will collapse. Chapter 7 introduces some the basics of collecting high-quality data and discusses how to address challenges that frequently arise. High-quality data must be clearly defined and have an indicator that validly and reliably measures the intended concept. The chapter then explains how to avoid common biases and measurement errors like anchoring, social desirability bias, the experimenter demand effect, unclear wording, long recall periods, and translation context. It then guides organizations on how to find indicators, test data collection instruments, manage surveys, and train staff appropriately for data collection and entry.


2019 ◽  
Vol 14 (3) ◽  
pp. 338-366
Author(s):  
Kashif Imran ◽  
Evelyn S. Devadason ◽  
Cheong Kee Cheok

This article analyzes the overall and type of developmental impacts of remittances for migrant-sending households (HHs) in districts of Punjab, Pakistan. For this purpose, an HH-based human development index is constructed based on the dimensions of education, health and housing, with a view to enrich insights into interactions between remittances and HH development. Using high-quality data from a HH micro-survey for Punjab, the study finds that most migrant-sending HHs are better off than the HHs without this stream of income. More importantly, migrant HHs have significantly higher development in terms of housing in most districts of Punjab relative to non-migrant HHs. Thus, the government would need policy interventions focusing on housing to address inequalities in human development at the district-HH level, and subsequently balance its current focus on the provision of education and health.


2017 ◽  
Vol 47 (1) ◽  
pp. 46-55 ◽  
Author(s):  
S Aqif Mukhtar ◽  
Debbie A Smith ◽  
Maureen A Phillips ◽  
Maire C Kelly ◽  
Renate R Zilkens ◽  
...  

Background: The Sexual Assault Resource Center (SARC) in Perth, Western Australia provides free 24-hour medical, forensic, and counseling services to persons aged over 13 years following sexual assault. Objective: The aim of this research was to design a data management system that maintains accurate quality information on all sexual assault cases referred to SARC, facilitating audit and peer-reviewed research. Methods: The work to develop SARC Medical Services Clinical Information System (SARC-MSCIS) took place during 2007–2009 as a collaboration between SARC and Curtin University, Perth, Western Australia. Patient demographics, assault details, including injury documentation, and counseling sessions were identified as core data sections. A user authentication system was set up for data security. Data quality checks were incorporated to ensure high-quality data. Results: An SARC-MSCIS was developed containing three core data sections having 427 data elements to capture patient’s data. Development of the SARC-MSCIS has resulted in comprehensive capacity to support sexual assault research. Four additional projects are underway to explore both the public health and criminal justice considerations in responding to sexual violence. The data showed that 1,933 sexual assault episodes had occurred among 1881 patients between January 1, 2009 and December 31, 2015. Sexual assault patients knew the assailant as a friend, carer, acquaintance, relative, partner, or ex-partner in 70% of cases, with 16% assailants being a stranger to the patient. Conclusion: This project has resulted in the development of a high-quality data management system to maintain information for medical and forensic services offered by SARC. This system has also proven to be a reliable resource enabling research in the area of sexual violence.


2019 ◽  
Vol 101 (4) ◽  
pp. 658-666 ◽  
Author(s):  
Romain Gauriot ◽  
Lionel Page

We provide evidence of a violation of the informativeness principle whereby lucky successes are overly rewarded. We isolate a quasi-experimental situation where the success of an agent is as good as random. To do so, we use high-quality data on football (soccer) matches and select shots on goal that landed on the goal posts. Using nonscoring shots, taken from a similar location on the pitch, as counterfactuals to scoring shots, we estimate the causal effect of a lucky success (goal) on the evaluation of the player's performance. We find clear evidence that luck is overly influencing managers' decisions and evaluators' ratings. Our results suggest that this phenomenon is likely to be widespread in economic organizations.


2006 ◽  
Vol 21 (1) ◽  
pp. 67-70 ◽  
Author(s):  
Brian H. Toby

The definitions for important Rietveld error indices are defined and discussed. It is shown that while smaller error index values indicate a better fit of a model to the data, wrong models with poor quality data may exhibit smaller values error index values than some superb models with very high quality data.


OCL ◽  
2014 ◽  
Vol 22 (1) ◽  
pp. D104 ◽  
Author(s):  
Vincent Colomb ◽  
Samy Ait Amar ◽  
Claudine Basset Mens ◽  
Armelle Gac ◽  
Gérard Gaillard ◽  
...  

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