methods

Lean Hypotheses and Effectual Commitments: An Integrative Framework Delineating the Methods of Science and Entrepreneurship




methods

OpenAI and others seek new path to smarter AI as current methods hit limitations | Reuters




methods

Don’t follow self-healing methods to control diabetes, says diabetologists




methods

Syncing fault rock clocks: Direct comparison of U-Pb carbonate and K-Ar illite fault dating methods

Mottram, C M; Kellett, D A; Barresi, T; Zwingmann, H; Friend, M; Todd, A; Percival, J B. Geology vol. 48, no. 12, 2020 p. 1179-1183, https://doi.org/10.1130/G47778.1
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/20200143.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/20200143.jpg" title="Geology vol. 48, no. 12, 2020 p. 1179-1183, https://doi.org/10.1130/G47778.1" height="150" border="1" /></a>




methods

Don’t follow self-healing methods to control diabetes, says diabetologists - The Hindu

  1. Don’t follow self-healing methods to control diabetes, says diabetologists  The Hindu
  2. Study: 100mn Indians have diabetes  The Times of India
  3. The Hindu webinar on diabetes management to be held on November 13  The Hindu
  4. Combat diabetes with urgent lifestyle changes: Experts  The Times of India
  5. Rice University’s ROGUE device implants a ‘living pharmacy’ to combat diabetes and obesity  Express Pharma




methods

2 Methods to Help You Fall Asleep

2 techniques to use to help you fall asleep.




methods

Methods for Measuring Your Fitness Progress

Keep track of your fitness level over time by using various methods to measure your fitness progress.




methods

MoneyHome.com UnRegular FREE Web Traffic Boost Methods For No Advertising Budget REGULAR People - Stephan Ducharme, Freeadguru

1 MILLION FREE VISITORS ON YOUR WEBSITE !!! Hurry up downloading the secrets while it's in here!



  • Marketing & Ads -- How To's

methods

Comparing Email Subscribers Acquired from Pop-Ups vs. Other Methods

In August I published a post examining a common question in email marketing – do email subscription pop-ups work? The post detailed how I went about implementing pop-ups via OptinMonster (affiliate), as well as the results I attained in using them on two separate sites. Despite “most people” claiming they hate them, the results were…

The post Comparing Email Subscribers Acquired from Pop-Ups vs. Other Methods appeared first on Sugarrae.




methods

Saintly Missions, Methods, and Matters (Mt 4:18-23)

On the second Sunday after Pentecost, the Orthodox Church celebrates local Saints of a particular land. Fr Thomas reminds us that Saints teach us in their way of life that they are devoted to accomplish a divine mission, that they have become holy through their practice of the Orthodox way of prayer, and most importantly, that they love God above all else. (Second Sunday after Pentecost - All Saints of North America)




methods

A Tools-Based Approach to Teaching Data Mining Methods




methods

The Influence of Teaching Methods on Learners’ Perception of E-safety

Aim/Purpose: The traditional method of teaching e-safety by lecturing is not very effective. Despite learners often being equipped with the right knowledge, they reject the need to act accordingly. There is a need to improve the way digital e-safety is taught. Background: The study compares four different teaching styles, examining how each affected the way students perceive a range of e-safety keywords and consequently the way they approach this issue. Methodology: The semantic differential technique was used to carry out the research. Students completed a semantic differential questionnaire before and after lessons. A total of 405 first year undergraduates took part in the study. Contribution: The paper contributes to the debate on appropriate methods for teaching e-safety, with an aim to influence learners’ attitudes. Findings: Experience-based learning seems to be very effective, confronting students with an e-safety situation and providing them with a negative experience. This teaching method had the biggest influence on students who were deceived by the prepared e-safety risk situation. Recommendations for Practitioners: E-safety instruction can be enhanced by ensuring that lessons provide students with a personal experience. Recommendation for Researchers: The semantic differential technique can be used to measure changes in learners’ attitudes during the teaching process. Impact on Society: Our findings may bring improvements to the way e-safety topics are taught, which could, in turn, evoke in learners a more positive e-safety attitude and a desire to improve their e-safety behavior. Future Research: More research needs to be carried out to examine how the experiential learning method affects the attitudes of younger learners (primary, middle, and high school students).




methods

Electronic disciplinary violations and methods of proof in Jordanian and Egyptian laws

The use of electronic means of a public official in carrying out their duties may lead to an instance wherein the person discloses confidential information, which can significantly impact their obligations. After verifying this act as part of electronic misconduct, disciplinary action is enforced upon the concerned party to rectify and ensure proper functioning in delivering public services without any disturbance or infringement. The study presents several significant findings regarding the absence of comparative regulations concerning electronic violations and their judicial evidence. It provides recommendations such as modifying legislative frameworks to enhance public utility disciplinary systems and incorporating rules for electric violations. The fundamental focus revolves around assessing, verifying, and punishing digital misconduct by management or regulatory bodies. Additionally, this research employs descriptive-analytical methods comparing the Jordanian Law with its Egyptian counterpart in exploring these issues.




methods

Insights into Using Agile Development Methods in Student Final Year Projects




methods

Assessing the Impact of Instructional Methods and Information Technology on Student Learning Styles




methods

Advanced Data Clustering Methods of Mining Web Documents




methods

Towards a Guide for Novice Researchers on Research Methodology: Review and Proposed Methods




methods

The Need for Qualitative Methods in Undergraduate IS Education




methods

Predicting Software Change-Proneness From Software Evolution Using Machine Learning Methods

Aim/Purpose: To predict the change-proneness of software from the continuous evolution using machine learning methods. To identify when software changes become statistically significant and how metrics change. Background: Software evolution is the most time-consuming activity after a software release. Understanding evolution patterns aids in understanding post-release software activities. Many methodologies have been proposed to comprehend software evolution and growth. As a result, change prediction is critical for future software maintenance. Methodology: I propose using machine learning methods to predict change-prone classes. Classes that are expected to change in future releases were defined as change-prone. The previous release was only considered by the researchers to define change-proneness. In this study, I use the evolution of software to redefine change-proneness. Many snapshots of software were studied to determine when changes became statistically significant, and snapshots were taken biweekly. The research was validated by looking at the evolution of five large open-source systems. Contribution: In this study, I use the evolution of software to redefine change-proneness. The research was validated by looking at the evolution of five large open-source systems. Findings: Software metrics can measure the significance of evolution in software. In addition, metric values change within different periods and the significance of change should be considered for each metric separately. For five classifiers, change-proneness prediction models were trained on one snapshot and tested on the next. In most snapshots, the prediction performance was excellent. For example, for Eclipse, the F-measure values were between 80 and 94. For other systems, the F-measure values were higher than 75 for most snapshots. Recommendations for Practitioners: Software change happens frequently in the evolution of software; however, the significance of change happens over a considerable length of time and this time should be considered when evaluating the quality of software. Recommendation for Researchers: Researchers should consider the significance of change when studying software evolution. Software changes should be taken from different perspectives besides the size or length of the code. Impact on Society: Software quality management is affected by the continuous evolution of projects. Knowing the appropriate time for software maintenance reduces the costs and impacts of software changes. Future Research: Studying the significance of software evolution for software refactoring helps improve the internal quality of software code.




methods

A New Learning Object Repository for Language Learning: Methods and Possible Outcomes




methods

Effectiveness of Agile Implementation Methods in Business Intelligence Projects from an End-user Perspective

The global Business Intelligence (BI) market grew by 10% in 2013 according to the Gartner Report. Today organizations require better use of data and analytics to support their business decisions. Internet power and business trend changes have provided a broad term for data analytics – Big Data. To be able to handle it and leverage a value of having access to Big Data, organizations have no other choice than to get proper systems implemented and working. However traditional methods are not efficient for changing business needs. The long time between project start and go-live causes a gap between initial solution blueprint and actual user requirements in the end of the project. This article presents the latest market trends in BI systems implementation by comparing Agile with traditional methods. It presents a case study provided in a large telecommunications company (20K employees) and the results of a pilot research provided in the three large companies: telecommunications, digital, and insurance. Both studies prove that Agile methods might be more effective in BI projects from an end-user perspective and give first results and added value in a much shorter time compared to a traditional approach.




methods

HOW INSTRUCTIONAL METHODS INFLUENCE SKILL DEVELOPMENT IN MANAGEMENT EDUCATION

Research concerning why and how to promote social interaction and learner reflection in management education and training is somewhat underdeveloped. In this investigation, we used a predictive, quasi-experimental design with 246 students from a business school in Colombia who were enrolled in 10 sections of a leadership course to examine expected effects of instructional methods that promoted different levels of social interaction and reflection on self-reported learning behaviors (dialogue and reflection activities), self-efficacy for class performance, and instructors' assessments of students' skill demonstration (team work, communication, influence, and work proficiency and effort). In comparisons to students participating in instructional conditions with less social interaction and fewer reflective activities, students participating in an instructional condition that promoted higher levels of these activities exhibited considerably greater student-student dialogue, instructor-student dialogue, and reflection. These learning behaviors in turn led to enhanced self-efficacy for class performance and skilled activity. In addition, students' perceptions of psychological safety partially mediated relationships between instructional method and dialogical and reflective activities. The implications of these findings for coupling action, dialogue and reflective activities in management education and training as well as avenues for future research are discussed.




methods

Payment Methods



 

Within kunstform BMX Shop you can pay with the following payment methods:
- PayPal
- Credit Card
- Direct Debit
- Bank Transfer
- Cash on Delivery
- Cash / EC-Card

 

PayPal

Pay your order easy, fast and save with PayPal. To use this payment methode you need to have a PayPal account which you can create at www.paypal.com. PayPal is on of the most secure and fastes possibilties to do payments for online shopping! PayPal Installment Payment

To be able to use PayPal Installment Payment, you need a German PayPal account in which a bank account is stored and confirmed as a source of payment. In our online shop, select PayPal as the payment method, log into your PayPal account and PayPal Installment Payment should appear as an additional payment option on PayPal. PayPal Installment Payment is available from a shopping cart of 199 EUR up to max. 5,000 EUR available. The term is 12 months, the effective annual interest rate is 9.99 percent unless there are any marketing offers on the part of PayPal.

Credit Card


The option "Credit Card" will be possibil over our external payment service PayPal (Europe) S.à rl. You don't need a PayPal account.

How it works:

After you have selected the payment method "Credit Card", you will be automatically redirected to the payment authorization. Then just enter your credit card information and run the authorization. After successful authorization you will be automatically redirected to the order confirmation page and can submitted the order.

Direct Debit


Let your payment simply debited from your bank account. The payment will be possibil over our external payment service PayPal (Europe) S.à rl. To choose this option, you must be at least 18 years old and requires a successful credit check. You don't need a PayPal account.

How it works:

After you have selected the payment method "Direct Debit", you will be automatically redirected to the payment authorization. Then just enter your bank details and run the authorization. After successful authorization you will be automatically redirected to the order confirmation page and can submitted the order.

This payment methode is only available if your shipping address is in Germany.

Bank Transfer


Payment via bank transfer (for example with your online banking ). The shipping will hapen after we received the money! All necessary account info of kunstform BMX Shop you will get in the order confirmation email after you did your order. Banktransfers inside countries of the European Union (EU) do not cost any extra fees.

Cash on Delivery (only with shipping option DHL Package)


Payment (cash for the postman) after you received the package. We will calculate a fee of 3 Euro for this payment. 2 Euro more will be added from DHL as transmission fee. The shipping will be directly after we received your order!

This payment methode is only available if your shipping address is in Germany.

Cash / EC-Card


Pick up your order at kunstform BMX Shop in Stuttgart or Berlin within regular business hours and pay in the shop cash or with your EC-Card.

Once all products are in stock, we will inform you about the pick-up date.

This payment methode is only available if Self Pickup Stuttgart or Self Pickup Berlin is choicen as shipping method

 




methods

PhD Offer: monioring biodiversity variables from satellite remote sensing using artificial intelligence methods

The Faculty of Geo-Information Science and Earth Observation (ITC) at the University of Twente has recently launched an investment programme to strengthen its international academic fields. For 11 pioneering-multidisciplinairy projects a PhD-position is made available, three of them already are filled in. The Department of Natural Resources (NRS) specialises in advanced spatial and temporal analysis and technique development for the environment as well as sustainable agriculture.

Job Description: 

The aim of this PhD project is to develop a cloud based artificial neural network for processing large remotely sensed data sets in order to generate essential biodiversity variables (as defined by Pereira et al. (2013) and Skidmore et al. (2015)). The PhD candidate, in combination with supervisors and programming support, will develop innovative artificial intelligence techniques for estimating biodiversity variables using massive cloud based data sets of satellite remotely sensed, in situ and ancillary data. Potential candidate biodiversity variables to be retrieved from satellite remote sensing include pertinent indicators of ecosystem function, ecosystem structure and species traits. The research will result in a PhD thesis.

For more information visit the official job offer.





methods

New EU BON article looks into incorporating spatial autocorrelation in rarefaction methods

A new EU BON acknowledged article looks at the recently introduced in scientific literature methods for constructing Spatially Explicit Rarefaction (SER) and their implication for ecologists and conservation biologist. The research was published in the journal Ecological Indicators.

Abstract: 

Recently, methods for constructing Spatially Explicit Rarefaction (SER) curves have been introduced in the scientific literature to describe the relation between the recorded species richness and sampling effort and taking into account for the spatial autocorrelation in the data. Despite these methodological advances, the use of SERs has not become routine and ecologists continue to use rarefaction methods that are not spatially explicit. Using two study cases from Italian vegetation surveys, we demonstrate that classic rarefaction methods that do not account for spatial structure can produce inaccurate results. Furthermore, our goal in this paper is to demonstrate how SERs can overcome the problem of spatial autocorrelation in the analysis of plant or animal communities. Our analyses demonstrate that using a spatially-explicit method for constructing rarefaction curves can substantially alter estimates of relative species richness. For both analyzed data sets, we found that the rank ordering of standardized species richness estimates was reversed between the two methods. We strongly advise the use of Spatially Explicit Rarefaction methods when analyzing biodiversity: the inclusion of spatial autocorrelation into rarefaction analyses can substantially alter conclusions and change the way we might prioritize or manage nature reserves.

Original Source: 

Bacaro, G., Altobelli, A., Camelletti, M., Ciccarelli, D., Martellos, S., Palmer, M.W., Ricotta, C., Rocchini, D., Scheiner, S.M., Tordoni, E., Chiarucci, A. (2016). Incorporating spatial autocorrelation in rarefaction methods: implications for ecologists and conservation biologists. Ecological Indicators, 69: 233-238. [5years-IF: 3.494] doi: http://dx.doi.org/10.1016/j.ecolind.2016.04.026





methods

MS321 Finalized set of up and down-scaling methods for application development





methods

Incorporating spatial autocorrelation in rarefaction methods: implications for ecologists and conservation biologists




methods

Study identifies three effective methods to sanitize N95 respirators for reuse

Bethesda, MD — Three methods to decontaminate N95 filtering facepiece respirators for reuse are being recommended by the National Institutes of Health after researchers at the agency successfully tested their effectiveness and the repeat functional integrity of the respirator after each sanitization.




methods

Conducting self-inspections: Two methods

Inspections are an important part of any workplace safety and health management system. Described in a video from the Maryland Occupational Safety and Health Division of Labor and Industry as the practice of “identifying unsafe conditions through observations and testing of the work environment,” inspections can cover housekeeping, emergency alarms, electrical hazards, machine guarding and chemical hazards.




methods

Prevention through Design methods can make solar panel installation safer: CPWR report

Silver Spring, MD — As the use of solar energy panels continues to increase, Prevention through Design methods may help keep contractors safe during installation of the panels on small residential buildings, according to a recent report from the Center for Construction Research and Training, also known as CPWR.




methods

Reviving Ancient Ingredients, Methods for Food Preservation

From lactic acid fermentations of produce (such as kimchi and sauerkraut), to fermenting of dairy (cheese, yogurt, etc.), to the curing and smoking of fish and meat are all proven, effective methods and technologies humans have relied on through the ages to alter the intrinsic properties of foods and extend their consumability.




methods

Children’s cartographies of the world: mapping Brazilian modes, methods and moments.

Children's Geographies; 04/06/2022
(AN 156178709); ISSN: 14733285
Academic Search Premier




methods

Using methods across generations: researcher reflections from a research project involving young people and their parents.

Children's Geographies; 10/01/2022
(AN 159948777); ISSN: 14733285
Academic Search Premier







methods

The Study Explores the Impact of Sterilization Methods on Aronia Juice Quality

A research team has conducted a comprehensive study on the effects of various sterilization methods on the quality of Aronia melanocarpa juice (AMJ).




methods

The Study Explores the Impact of Sterilization Methods on Aronia Juice Quality

A research team has conducted a comprehensive study on the effects of various sterilization methods on the quality of Aronia melanocarpa juice (AMJ).




methods

Lean Hypotheses and Effectual Commitments: An Integrative Framework Delineating the Methods of Science and Entrepreneurship




methods

The seventh blind test of crystal structure prediction: structure generation methods

The results of the seventh blind test of crystal structure prediction are presented, focusing on structure generation methods.




methods

The seventh blind test of crystal structure prediction: structure ranking methods

The results of the seventh blind test of crystal structure prediction are presented, focusing on structure ranking methods.




methods

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol−1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.




methods

The seventh blind test of crystal structure prediction: structure generation methods

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.




methods

GIWAXS experimental methods at the NFPS-BL17B beamline at Shanghai Synchrotron Radiation Facility

The BL17B beamline at the Shanghai Synchrotron Radiation Facility was first designed as a versatile high-throughput protein crystallography beamline and one of five beamlines affiliated to the National Facility for Protein Science in Shanghai. It was officially opened to users in July 2015. As a bending magnet beamline, BL17B has the advantages of high photon flux, brightness, energy resolution and continuous adjustable energy between 5 and 23 keV. The experimental station excels in crystal screening and structure determination, providing cost-effective routine experimental services to numerous users. Given the interdisciplinary and green energy research demands, BL17B beamline has undergone optimization, expanded its range of experimental methods and enhanced sample environments for a more user-friendly testing mode. These methods include single-crystal X-ray diffraction, powder crystal X-ray diffraction, wide-angle X-ray scattering, grazing-incidence wide-angle X-ray scattering (GIWAXS), and fully scattered atom pair distribution function analysis, covering structure detection from crystalline to amorphous states. This paper primarily presents the performance of the BL17B beamline and the application of the GIWAXS methodology at the beamline in the field of perovskite materials.




methods

A distributed software system for integrating data-intensive imaging methods in a hard X-ray nanoprobe beamline at the SSRF

The development of hard X-ray nanoprobe techniques has given rise to a number of experimental methods, like nano-XAS, nano-XRD, nano-XRF, ptychography and tomography. Each method has its own unique data processing algorithms. With the increase in data acquisition rate, the large amount of generated data is now a big challenge to these algorithms. In this work, an intuitive, user-friendly software system is introduced to integrate and manage these algorithms; by taking advantage of the loosely coupled, component-based design approach of the system, the data processing speed of the imaging algorithm is enhanced through optimization of the parallelism efficiency. This study provides meaningful solutions to tackle complexity challenges faced in synchrotron data processing.




methods

Methods in mol­ecular photocrystallography

Over the last three decades, the technology that makes it possible to follow chemical processes in the solid state in real time has grown enormously. These studies have important implications for the design of new functional materials for applications in optoelectronics and sensors. Light–matter inter­actions are of particular importance, and photocrystallography has proved to be an important tool for studying these inter­actions. In this technique, the three-dimensional structures of light-activated mol­ecules, in their excited states, are determined using single-crystal X-ray crystallography. With advances in the design of high-power lasers, pulsed LEDs and time-gated X-ray detectors, the increased availability of synchrotron facilities, and most recently, the development of XFELs, it is now possible to determine the structures of mol­ecules with lifetimes ranging from minutes down to picoseconds, within a single crystal, using the photocrystallographic technique. This review discusses the procedures for conducting successful photocrystallographic studies and outlines the different methodologies that have been developed to study structures with specific lifetime ranges. The com­plexity of the methods required increases considerably as the lifetime of the excited state shortens. The discussion is supported by examples of successful photocrystallographic studies across a range of timescales and emphasises the importance of the use of com­plementary analytical techniques in order to understand the solid-state processes fully.




methods

Protonation of histidine rings using quantum-mechanical methods

Histidine can be protonated on either or both of the two N atoms of the imidazole moiety. Each of the three possible forms occurs as a result of the stereochemical environment of the histidine side chain. In an atomic model, comparing the possible protonation states in situ, looking at possible hydrogen bonding and metal coordination, it is possible to predict which is most likely to be correct. A more direct method is described that uses quantum-mechanical methods to calculate, also in situ, the minimum geometry and energy for comparison, and therefore to more accurately identify the most likely proton­ation state.




methods

Solving protein structures by combining structure prediction, molecular replacement and direct-methods-aided model completion

Highly accurate protein structure prediction can generate accurate models of protein and protein–protein complexes in X-ray crystallography. However, the question of how to make more effective use of predicted models for completing structure analysis, and which strategies should be employed for the more challenging cases such as multi-helical structures, multimeric structures and extremely large structures, both in the model preparation and in the completion steps, remains open for discussion. In this paper, a new strategy is proposed based on the framework of direct methods and dual-space iteration, which can greatly simplify the pre-processing steps of predicted models both in normal and in challenging cases. Following this strategy, full-length models or the conservative structural domains could be used directly as the starting model, and the phase error and the model bias between the starting model and the real structure would be modified in the direct-methods-based dual-space iteration. Many challenging cases (from CASP14) have been tested for the general applicability of this constructive strategy, and almost complete models have been generated with reasonable statistics. The hybrid strategy therefore provides a meaningful scheme for X-ray structure determination using a predicted model as the starting point.




methods

Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data

Stimulated by informal conversations at the XVII International Small Angle Scattering (SAS) conference (Traverse City, 2017), an international team of experts undertook a round-robin exercise to produce a large dataset from proteins under standard solution conditions. These data were used to generate consensus SAS profiles for xylose isomerase, urate oxidase, xylanase, lysozyme and ribonuclease A. Here, we apply a new protocol using maximum likelihood with a larger number of the contributed datasets to generate improved consensus profiles. We investigate the fits of these profiles to predicted profiles from atomic coordinates that incorporate different models to account for the contribution to the scattering of water molecules of hydration surrounding proteins in solution. Programs using an implicit, shell-type hydration layer generally optimize fits to experimental data with the aid of two parameters that adjust the volume of the bulk solvent excluded by the protein and the contrast of the hydration layer. For these models, we found the error-weighted residual differences between the model and the experiment generally reflected the subsidiary maxima and minima in the consensus profiles that are determined by the size of the protein plus the hydration layer. By comparison, all-atom solute and solvent molecular dynamics (MD) simulations are without the benefit of adjustable parameters and, nonetheless, they yielded at least equally good fits with residual differences that are less reflective of the structure in the consensus profile. Further, where MD simulations accounted for the precise solvent composition of the experiment, specifically the inclusion of ions, the modelled radius of gyration values were significantly closer to the experiment. The power of adjustable parameters to mask real differences between a model and the structure present in solution is demonstrated by the results for the conformationally dynamic ribonuclease A and calculations with pseudo-experimental data. This study shows that, while methods invoking an implicit hydration layer have the unequivocal advantage of speed, care is needed to understand the influence of the adjustable parameters. All-atom solute and solvent MD simulations are slower but are less susceptible to false positives, and can account for thermal fluctuations in atomic positions, and more accurately represent the water molecules of hydration that contribute to the scattering profile.




methods

Synthesis, crystal structure and anti­cancer activity of the complex chlorido­(η2-ethyl­ene)(quinolin-8-olato-κ2N,O)platinum(II) by experimental and theoretical methods

The complex [Pt(C9H6NO)Cl(C2H4)], (I), was synthesized and structurally characterized by ESI mass spectrometry, IR, NMR spectroscopy, DFT calculations and X-ray diffraction. The results showed that the deprotonated 8-hy­droxy­quinoline (C9H6NO) coordinates with the PtII atom via the N and O atoms while the ethyl­ene coordinates in the η2 manner and in the trans position compared to the coordinating N atom. The crystal packing is characterized by C—H⋯O, C—H⋯π, Cl⋯π and Pt⋯π inter­actions. Complex (I) showed high selective activity against Lu-1 and Hep-G2 cell lines with IC50 values of 0.8 and 0.4 µM, respectively, 54 and 33-fold more active than cisplatin. In particular, complex (I) is about 10 times less toxic to normal cells (HEK-293) than cancer cells Lu-1 and Hep-G2. Furthermore, the reaction of complex (I) with guanine at the N7 position was proposed and investigated using the DFT method. The results indicated that replacement of the ethyl­ene ligand with guanine is thermodynamically more favorable than the Cl ligand and that the reaction occurs via two consecutive steps, namely the replacement of ethyl­ene with H2O and the water with the guanine mol­ecule.