With the popularity of new intelligent mobile devices in people’s lives,the development of mobile applications has paid increasing attention to the interactive experience of users.As the content of traditional Human-...With the popularity of new intelligent mobile devices in people’s lives,the development of mobile applications has paid increasing attention to the interactive experience of users.As the content of traditional Human-Computer Interaction(HCI)course and teaching material is out of date,it cannot meet the needs of mobile application interaction design and enterprises for students.Therefore,we need a new generation HCI course based on intelligent mobile devices to study the relationship between users and systems.The HCI course not only teaches students HCI theory and model,but also needs to cultivate students’interaction-oriented design practical ability.This paper proposes a set of HCI teaching material design and teaching methods for improving HCI class quality on mobile application interaction design,so as to make students more suitable for the employment requirements of enterprises.展开更多
The vigorous development of science and technology prompts people to put forward more diversified requirements for the built environment. The emergence of interactive landscape provides a new method for the renewal an...The vigorous development of science and technology prompts people to put forward more diversified requirements for the built environment. The emergence of interactive landscape provides a new method for the renewal and development of landscape environment, and becomes a new way to deal with the relationship between human and landscape environment. In this paper, from the perspective of interactivity, the application achievements of interactive environmental design were analyzed from three aspects of interactive relationship, interactive forms and landscape functions, and the development space and great potential of interactivity theory in environmental design were discussed to provide reference for subsequent relevant research.展开更多
Explore the new way of product derivation by integrating the interaction design thinking into the product derivation method. It analyzes the thinking mode of interaction design, describes how to make the product provi...Explore the new way of product derivation by integrating the interaction design thinking into the product derivation method. It analyzes the thinking mode of interaction design, describes how to make the product provide better experience for the user, from the perspective of the four elements of people, activity, context and technology, and shows how to combine interaction thinking for product derivation through the cases. Good products in addition to the realization of the function also need to meet the needs of the user experience. Product derived can get new methods and ideas from the interaction design of systematic thinking, so that products can provide better service for users in the digital era.展开更多
As one of the most important contemporary art forms,film is a medium to present stories with multi-dimensional stimulation.It seems that movies and interaction design are two unrelated majors,but in fact there are man...As one of the most important contemporary art forms,film is a medium to present stories with multi-dimensional stimulation.It seems that movies and interaction design are two unrelated majors,but in fact there are many contents and forms of existence in movies which take interaction design as the design method.In other words,movies and interaction design actually have a lot in common.This paper will analyze and find the interweaving points from the perspective of interaction design and film respectively.Also through some specific interaction or film cases to further explain the relationship between the two.展开更多
The real smart home is not merely moving from the original remote control and panel to a smart phone app to make products intelligent or to control consumer electronics in one way,but is built based on interconnection...The real smart home is not merely moving from the original remote control and panel to a smart phone app to make products intelligent or to control consumer electronics in one way,but is built based on interconnection and automation.The smart home of the future can not only achieve integrated control,remote control,scene control,timing control,intelligent linkage and security measures,but also support“selflearning”and“self-optimization”,and will“manual”and“automatic”control.This paper aims to change the value of smart home products into“active”.Therefore,this paper relies on the realization of the value of smart home products,describes the principles of smart home products and product interaction design,analyzes the needs of the target users,and proposes a product design scheme for reference by relevant personnel.展开更多
Background Virtual reality(VR)in healthcare training has increased adoption and support,but efforts are still required to mitigate usability concerns.Methods This study conducted a usability study of an in-use emergen...Background Virtual reality(VR)in healthcare training has increased adoption and support,but efforts are still required to mitigate usability concerns.Methods This study conducted a usability study of an in-use emergency medicine VR training application,available on commercially available VR hardware and with a standard interaction design.Nine users without prior VR experience but with relevant medical expertise completed two simulation scenarios for a total of 18 recorded sessions.They completed NASA Task Load Index and System Usability Scale questionnaires after each session,and their performance was recorded for the tracking of user errors.Results and Conclusions Our results showed a medium(and potentially optimal)Workload and an above average System Usability Score.There was significant improvement in several factors between users'first and second sessions,notably increased Performance evaluation.User errors with the strongest correlation to usability were not directly tied to interaction design,however,but to a limited'possibility space'.Suggestions for closing this'gulf of execution'were presented,including'voice control'and'hand-tracking',which are only feasible for this commercial product now with the availability of the Oculus Quest headset.Moreover,wider implications for VR medical training were outlined,and potential next steps towards a standardized design identified.展开更多
Because of the evolution of markets and technologies, prototyping concerns should be kept updated almost day by day. Moreover, user centered design moves the focus towards interaction issues. Prototyping activities ma...Because of the evolution of markets and technologies, prototyping concerns should be kept updated almost day by day. Moreover, user centered design moves the focus towards interaction issues. Prototyping activities matching such characteristics are already available, but they are not so diffused in the industrial domain. This is due to many reasons;an important one is that a rigorous classification of them is missing, as well as an effective helping tool for the selection of the best activities, given the design context. The research described in this paper aims at defining a new classification of prototyping activities, as well as at developing a selection algorithm to choose the best ones in an automatic way. These goals are pursued by defining a set of characteristics that allow describing accurately the prototyping activities. The resulting classification is made by five classes, based on eighteen characteristics. This classification is exploited by the first release of an algorithm for the selection of the best activities, chosen in order to satisfy design situations described thanks to a different set of eleven indices. Five experiences in the field have been used up to now as a starting point for validating the research outcomes.展开更多
In this paper, we conduct research on development of aesthetic interaction and interaction design theory and the applications on art design fi eld. In this article to discuss the experience and the depth of the aesthe...In this paper, we conduct research on development of aesthetic interaction and interaction design theory and the applications on art design fi eld. In this article to discuss the experience and the depth of the aesthetic object is limited in the fi eld of aesthetics, although both clearly show their subject or object, but if points in general is easy to fall into the quagmire of subjective idealism and mechanical materialism, it is off the aesthetic realm. It is on the basis of the unity between subject and object of this essay, it is in this, experience and the depth of the aesthetic object is worth exploring the intersection. Organizational communication and the reception aesthetics in their own unique research perspective and multi-disciplinary background, in the organization and the role of aesthetic gradually revealed, integration and interaction of the two is the inevitable trend of development. Under this basis, we propose the corresponding issues as the implementation that is meaningful.展开更多
Background Augmented reality classrooms have become an interesting research topic in the field of education,but there are some limitations.Firstly,most researchers use cards to operate experiments,and a large number o...Background Augmented reality classrooms have become an interesting research topic in the field of education,but there are some limitations.Firstly,most researchers use cards to operate experiments,and a large number of cards cause difficulty and inconvenience for users.Secondly,most users conduct experiments only in the visual modal,and such single-modal interaction greatly reduces the users'real sense of interaction.In order to solve these problems,we propose the Multimodal Interaction Algorithm based on Augmented Reality(ARGEV),which is based on visual and tactile feedback in Augmented Reality.In addition,we design a Virtual and Real Fusion Interactive Tool Suite(VRFITS)with gesture recognition and intelligent equipment.Methods The ARGVE method fuses gesture,intelligent equipment,and virtual models.We use a gesture recognition model trained by a convolutional neural network to recognize the gestures in AR,and to trigger a vibration feedback after a recognizing a five finger grasp gesture.We establish a coordinate mapping relationship between real hands and the virtual model to achieve the fusion of gestures and the virtual model.Results The average accuracy rate of gesture recognition was 99.04%.We verify and apply VRFITS in the Augmented Reality Chemistry Lab(ARCL),and the overall operation load of ARCL is thus reduced by 29.42%,in comparison to traditional simulation virtual experiments.Conclusions We achieve real-time fusion of the gesture,virtual model,and intelligent equipment in ARCL.Compared with the NOBOOK virtual simulation experiment,ARCL improves the users'real sense of operation and interaction efficiency.展开更多
Mixed reality offers a larger visualization space and more intuitive means of interaction for data exploration,and many works have been dedicated to combining 2D visualizations on screen with mixe reality.However,for ...Mixed reality offers a larger visualization space and more intuitive means of interaction for data exploration,and many works have been dedicated to combining 2D visualizations on screen with mixe reality.However,for each combination,we need to customize the implementation of the corresponding mixed reality 3D visualization.It is a challenge to simplify this development process and enable agile building of mixed reality 3D visualizations for 2D visualizations.In addition,many existing 2D visualizations do not provide interfaces oriented to immersive analytics,so how to extend the mixed reality 3D space from existing 2D visualizations is another challenge.This work presents an agile and flexible approach to interactively transfer visualizations from 2D screens to mixed reality 3D spaces.We designed an interactive process for spatial generation of mixed-reality 3D visualizations,defined a unified data transfer framework,integrated data deconstruction techniques for 2D visualizations,implemented interfaces to immersive visualization building tool-kits,and encapsulated these techniques into a tool named X-Space.We validated that the approach is feasible and effective through 2D visualization cases including scatter plots,stacked bar charts,and adjacency matrix.Finally,we conducted expert interviews to discuss the usability and value of the method.展开更多
N-11-azaartemisinins potentially active against Plasmodium falciparum are designed by combining molecular electrostatic potential (MEP), ligand-receptor interaction, and models built with supervised machine learning m...N-11-azaartemisinins potentially active against Plasmodium falciparum are designed by combining molecular electrostatic potential (MEP), ligand-receptor interaction, and models built with supervised machine learning methods (PCA, HCA, KNN, SIMCA, and SDA). The optimization of molecular structures was performed using the B3LYP/6-31G* approach. MEP maps and ligand-receptor interactions were used to investigate key structural features required for biological activities and likely interactions between N-11-azaartemisinins and heme, respectively. The supervised machine learning methods allowed the separation of the investigated compounds into two classes: cha and cla, with the properties ε<sub>LUMO+1</sub> (one level above lowest unoccupied molecular orbital energy), d(C<sub>6</sub>-C<sub>5</sub>) (distance between C<sub>6</sub> and C<sub>5</sub> atoms in ligands), and TSA (total surface area) responsible for the classification. The insights extracted from the investigation developed and the chemical intuition enabled the design of sixteen new N-11-azaartemisinins (prediction set), moreover, models built with supervised machine learning methods were applied to this prediction set. The result of this application showed twelve new promising N-11-azaartemisinins for synthesis and biological evaluation.展开更多
Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activit...Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activities, as well as to investigate likely interactions with the receptor in a biological process and to use that information to propose new molecules. In order to discover the best geometry involving the ligand-receptor complexes (heme) studied and help in the proposition of the new derivatives, molecular simulations of interactions between the most negative charged region around the peroxide and heme locates (the ones around the Fe2+ ion) were carried out. In addition, PCA (principal components analysis), HCA (hierarchical cluster analysis), SDA (stepwise discriminant analysis), and KNN (K-nearest neighbor) multivariate models were employed to investigate which descriptors are responsible for the classification between the higher and lower antimalarial activity of the compounds, and also this information was used to propose new potentially active molecules. The information accumulated in studies of MEP, molecular docking, and multivariate analysis supported the proposal of new structures with potential antimalarial activities. The multivariate models constructed were applied to the new structures and indicated numbers 19 and 20 as the most prominent for syntheses and biological assays.展开更多
An offshore wind-wave hybrid platform could consistently and cost-effectively supply renewable power.A multi-objective optimization process is proposed for a hybrid platform with hydrodynamic coupling interaction.The ...An offshore wind-wave hybrid platform could consistently and cost-effectively supply renewable power.A multi-objective optimization process is proposed for a hybrid platform with hydrodynamic coupling interaction.The effects of various critical structural parameters,spacing values,and wave directions are studied for higher energy capture and offshore platform stability.Approximation models of various key parameters are established to optimize the hybrid system,with the objects of the power capture width ratio and the stability index of the platform.The optimization results are affected by the hydrodynamic coupling interaction,with a tendency to affect the higher frequency of hydrodynamic performance in the hybrid system.After the optimization,an appropriate spacing value effectively improves energy capture performance.The optimal array distance D_(Ff),D_(Fp),the optimal structural parameters R_(p),r_(p),d_(f),r_(f),and B_(PTO)are 11.57,12.75,5.1,3.3,1.5,6.5 m,and 80436 Nm s^(-1),respectively.The peak value of the wave energy converter capture width ratio in the hybrid system increases by almost 50%,with a 54%decrease in the stability index.展开更多
Ultrasmall gold nanoparticles(AuNPs)typically includes atomically precise gold nanoclusters(AuNCs)and AuNPs with a core size below 3 nm.Serving as a bridge between small molecules and traditional inorganic nanoparticl...Ultrasmall gold nanoparticles(AuNPs)typically includes atomically precise gold nanoclusters(AuNCs)and AuNPs with a core size below 3 nm.Serving as a bridge between small molecules and traditional inorganic nanoparticles,the ultrasmall AuNPs show the unique advantages of both small molecules(e.g.,rapid distribution,renal clearance,low non-specific organ accumulation)and nanoparticles(e.g.,long blood circulation and enhanced permeability and retention effect).The emergence of ultrasmall AuNPs creates significant opportunities to address many challenges in the health field including disease diagnosis,monitoring and treatment.Since the nano–bio interaction dictates the overall biological applications of the ultrasmall AuNPs,this review elucidates the recent advances in the biological interactions and imaging of ultrasmall AuNPs.We begin with the introduction of the factors that influence the cellular interactions of ultrasmall AuNPs.We then discuss the organ interactions,especially focus on the interactions of the liver and kidneys.We further present the recent advances in the tumor interactions of ultrasmall AuNPs.In addition,the imaging performance of the ultrasmall AuNPs is summarized and discussed.Finally,we summarize this review and provide some perspective on the future research direction of the ultrasmall AuNPs,aiming to accelerate their clinical translation.展开更多
Tree interactions are essential for the structure,dynamics,and function of forest ecosystems,but variations in the architecture of life-stage interaction networks(LSINs)across forests is unclear.Here,we constructed 16...Tree interactions are essential for the structure,dynamics,and function of forest ecosystems,but variations in the architecture of life-stage interaction networks(LSINs)across forests is unclear.Here,we constructed 16 LSINs in the mountainous forests of northwest Hebei,China based on crown overlap from four mixed forests with two dominant tree species.Our results show that LSINs decrease the complexity of stand densities and basal areas due to the interaction cluster differentiation.In addition,we found that mature trees and saplings play different roles,the first acting as“hub”life stages with high connectivity and the second,as“bridges”controlling information flow with high centrality.Across the forests,life stages with higher importance showed better parameter stability within LSINs.These results reveal that the structure of tree interactions among life stages is highly related to stand variables.Our efforts contribute to the understanding of LSIN complexity and provide a basis for further research on tree interactions in complex forest communities.展开更多
Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is...Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.展开更多
文摘With the popularity of new intelligent mobile devices in people’s lives,the development of mobile applications has paid increasing attention to the interactive experience of users.As the content of traditional Human-Computer Interaction(HCI)course and teaching material is out of date,it cannot meet the needs of mobile application interaction design and enterprises for students.Therefore,we need a new generation HCI course based on intelligent mobile devices to study the relationship between users and systems.The HCI course not only teaches students HCI theory and model,but also needs to cultivate students’interaction-oriented design practical ability.This paper proposes a set of HCI teaching material design and teaching methods for improving HCI class quality on mobile application interaction design,so as to make students more suitable for the employment requirements of enterprises.
文摘The vigorous development of science and technology prompts people to put forward more diversified requirements for the built environment. The emergence of interactive landscape provides a new method for the renewal and development of landscape environment, and becomes a new way to deal with the relationship between human and landscape environment. In this paper, from the perspective of interactivity, the application achievements of interactive environmental design were analyzed from three aspects of interactive relationship, interactive forms and landscape functions, and the development space and great potential of interactivity theory in environmental design were discussed to provide reference for subsequent relevant research.
文摘Explore the new way of product derivation by integrating the interaction design thinking into the product derivation method. It analyzes the thinking mode of interaction design, describes how to make the product provide better experience for the user, from the perspective of the four elements of people, activity, context and technology, and shows how to combine interaction thinking for product derivation through the cases. Good products in addition to the realization of the function also need to meet the needs of the user experience. Product derived can get new methods and ideas from the interaction design of systematic thinking, so that products can provide better service for users in the digital era.
文摘As one of the most important contemporary art forms,film is a medium to present stories with multi-dimensional stimulation.It seems that movies and interaction design are two unrelated majors,but in fact there are many contents and forms of existence in movies which take interaction design as the design method.In other words,movies and interaction design actually have a lot in common.This paper will analyze and find the interweaving points from the perspective of interaction design and film respectively.Also through some specific interaction or film cases to further explain the relationship between the two.
基金Tutor system research project of Huashang School of Guangdong University of Finance and Economics(Number:2019HSDS21).
文摘The real smart home is not merely moving from the original remote control and panel to a smart phone app to make products intelligent or to control consumer electronics in one way,but is built based on interconnection and automation.The smart home of the future can not only achieve integrated control,remote control,scene control,timing control,intelligent linkage and security measures,but also support“selflearning”and“self-optimization”,and will“manual”and“automatic”control.This paper aims to change the value of smart home products into“active”.Therefore,this paper relies on the realization of the value of smart home products,describes the principles of smart home products and product interaction design,analyzes the needs of the target users,and proposes a product design scheme for reference by relevant personnel.
基金Centre for Digital Entertainment(EP/L016540/1,EPSRC,UK)。
文摘Background Virtual reality(VR)in healthcare training has increased adoption and support,but efforts are still required to mitigate usability concerns.Methods This study conducted a usability study of an in-use emergency medicine VR training application,available on commercially available VR hardware and with a standard interaction design.Nine users without prior VR experience but with relevant medical expertise completed two simulation scenarios for a total of 18 recorded sessions.They completed NASA Task Load Index and System Usability Scale questionnaires after each session,and their performance was recorded for the tracking of user errors.Results and Conclusions Our results showed a medium(and potentially optimal)Workload and an above average System Usability Score.There was significant improvement in several factors between users'first and second sessions,notably increased Performance evaluation.User errors with the strongest correlation to usability were not directly tied to interaction design,however,but to a limited'possibility space'.Suggestions for closing this'gulf of execution'were presented,including'voice control'and'hand-tracking',which are only feasible for this commercial product now with the availability of the Oculus Quest headset.Moreover,wider implications for VR medical training were outlined,and potential next steps towards a standardized design identified.
文摘Because of the evolution of markets and technologies, prototyping concerns should be kept updated almost day by day. Moreover, user centered design moves the focus towards interaction issues. Prototyping activities matching such characteristics are already available, but they are not so diffused in the industrial domain. This is due to many reasons;an important one is that a rigorous classification of them is missing, as well as an effective helping tool for the selection of the best activities, given the design context. The research described in this paper aims at defining a new classification of prototyping activities, as well as at developing a selection algorithm to choose the best ones in an automatic way. These goals are pursued by defining a set of characteristics that allow describing accurately the prototyping activities. The resulting classification is made by five classes, based on eighteen characteristics. This classification is exploited by the first release of an algorithm for the selection of the best activities, chosen in order to satisfy design situations described thanks to a different set of eleven indices. Five experiences in the field have been used up to now as a starting point for validating the research outcomes.
文摘In this paper, we conduct research on development of aesthetic interaction and interaction design theory and the applications on art design fi eld. In this article to discuss the experience and the depth of the aesthetic object is limited in the fi eld of aesthetics, although both clearly show their subject or object, but if points in general is easy to fall into the quagmire of subjective idealism and mechanical materialism, it is off the aesthetic realm. It is on the basis of the unity between subject and object of this essay, it is in this, experience and the depth of the aesthetic object is worth exploring the intersection. Organizational communication and the reception aesthetics in their own unique research perspective and multi-disciplinary background, in the organization and the role of aesthetic gradually revealed, integration and interaction of the two is the inevitable trend of development. Under this basis, we propose the corresponding issues as the implementation that is meaningful.
基金the National Key R&D Program of China(2018YFB1004901)the Independent Innovation Team Project of Jinan City(2019GXRC013).
文摘Background Augmented reality classrooms have become an interesting research topic in the field of education,but there are some limitations.Firstly,most researchers use cards to operate experiments,and a large number of cards cause difficulty and inconvenience for users.Secondly,most users conduct experiments only in the visual modal,and such single-modal interaction greatly reduces the users'real sense of interaction.In order to solve these problems,we propose the Multimodal Interaction Algorithm based on Augmented Reality(ARGEV),which is based on visual and tactile feedback in Augmented Reality.In addition,we design a Virtual and Real Fusion Interactive Tool Suite(VRFITS)with gesture recognition and intelligent equipment.Methods The ARGVE method fuses gesture,intelligent equipment,and virtual models.We use a gesture recognition model trained by a convolutional neural network to recognize the gestures in AR,and to trigger a vibration feedback after a recognizing a five finger grasp gesture.We establish a coordinate mapping relationship between real hands and the virtual model to achieve the fusion of gestures and the virtual model.Results The average accuracy rate of gesture recognition was 99.04%.We verify and apply VRFITS in the Augmented Reality Chemistry Lab(ARCL),and the overall operation load of ARCL is thus reduced by 29.42%,in comparison to traditional simulation virtual experiments.Conclusions We achieve real-time fusion of the gesture,virtual model,and intelligent equipment in ARCL.Compared with the NOBOOK virtual simulation experiment,ARCL improves the users'real sense of operation and interaction efficiency.
基金supported by the National Natural Science Foundation of China(61702042).
文摘Mixed reality offers a larger visualization space and more intuitive means of interaction for data exploration,and many works have been dedicated to combining 2D visualizations on screen with mixe reality.However,for each combination,we need to customize the implementation of the corresponding mixed reality 3D visualization.It is a challenge to simplify this development process and enable agile building of mixed reality 3D visualizations for 2D visualizations.In addition,many existing 2D visualizations do not provide interfaces oriented to immersive analytics,so how to extend the mixed reality 3D space from existing 2D visualizations is another challenge.This work presents an agile and flexible approach to interactively transfer visualizations from 2D screens to mixed reality 3D spaces.We designed an interactive process for spatial generation of mixed-reality 3D visualizations,defined a unified data transfer framework,integrated data deconstruction techniques for 2D visualizations,implemented interfaces to immersive visualization building tool-kits,and encapsulated these techniques into a tool named X-Space.We validated that the approach is feasible and effective through 2D visualization cases including scatter plots,stacked bar charts,and adjacency matrix.Finally,we conducted expert interviews to discuss the usability and value of the method.
文摘N-11-azaartemisinins potentially active against Plasmodium falciparum are designed by combining molecular electrostatic potential (MEP), ligand-receptor interaction, and models built with supervised machine learning methods (PCA, HCA, KNN, SIMCA, and SDA). The optimization of molecular structures was performed using the B3LYP/6-31G* approach. MEP maps and ligand-receptor interactions were used to investigate key structural features required for biological activities and likely interactions between N-11-azaartemisinins and heme, respectively. The supervised machine learning methods allowed the separation of the investigated compounds into two classes: cha and cla, with the properties ε<sub>LUMO+1</sub> (one level above lowest unoccupied molecular orbital energy), d(C<sub>6</sub>-C<sub>5</sub>) (distance between C<sub>6</sub> and C<sub>5</sub> atoms in ligands), and TSA (total surface area) responsible for the classification. The insights extracted from the investigation developed and the chemical intuition enabled the design of sixteen new N-11-azaartemisinins (prediction set), moreover, models built with supervised machine learning methods were applied to this prediction set. The result of this application showed twelve new promising N-11-azaartemisinins for synthesis and biological evaluation.
文摘Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activities, as well as to investigate likely interactions with the receptor in a biological process and to use that information to propose new molecules. In order to discover the best geometry involving the ligand-receptor complexes (heme) studied and help in the proposition of the new derivatives, molecular simulations of interactions between the most negative charged region around the peroxide and heme locates (the ones around the Fe2+ ion) were carried out. In addition, PCA (principal components analysis), HCA (hierarchical cluster analysis), SDA (stepwise discriminant analysis), and KNN (K-nearest neighbor) multivariate models were employed to investigate which descriptors are responsible for the classification between the higher and lower antimalarial activity of the compounds, and also this information was used to propose new potentially active molecules. The information accumulated in studies of MEP, molecular docking, and multivariate analysis supported the proposal of new structures with potential antimalarial activities. The multivariate models constructed were applied to the new structures and indicated numbers 19 and 20 as the most prominent for syntheses and biological assays.
基金the National Natural Science Foundation of China(No.U2006229)the Research on the Qingdao Science and Technology Development Projects(No.18-1-2-20-zhc)supported by the Innovation Program approved by the Ministry of Industry and Information Technology of PR China([2016]24)。
文摘An offshore wind-wave hybrid platform could consistently and cost-effectively supply renewable power.A multi-objective optimization process is proposed for a hybrid platform with hydrodynamic coupling interaction.The effects of various critical structural parameters,spacing values,and wave directions are studied for higher energy capture and offshore platform stability.Approximation models of various key parameters are established to optimize the hybrid system,with the objects of the power capture width ratio and the stability index of the platform.The optimization results are affected by the hydrodynamic coupling interaction,with a tendency to affect the higher frequency of hydrodynamic performance in the hybrid system.After the optimization,an appropriate spacing value effectively improves energy capture performance.The optimal array distance D_(Ff),D_(Fp),the optimal structural parameters R_(p),r_(p),d_(f),r_(f),and B_(PTO)are 11.57,12.75,5.1,3.3,1.5,6.5 m,and 80436 Nm s^(-1),respectively.The peak value of the wave energy converter capture width ratio in the hybrid system increases by almost 50%,with a 54%decrease in the stability index.
基金the National Natural Science Foundation of China(Grant 22022403 and 22274058)Fundamental Research Funds for the Central Universities.
文摘Ultrasmall gold nanoparticles(AuNPs)typically includes atomically precise gold nanoclusters(AuNCs)and AuNPs with a core size below 3 nm.Serving as a bridge between small molecules and traditional inorganic nanoparticles,the ultrasmall AuNPs show the unique advantages of both small molecules(e.g.,rapid distribution,renal clearance,low non-specific organ accumulation)and nanoparticles(e.g.,long blood circulation and enhanced permeability and retention effect).The emergence of ultrasmall AuNPs creates significant opportunities to address many challenges in the health field including disease diagnosis,monitoring and treatment.Since the nano–bio interaction dictates the overall biological applications of the ultrasmall AuNPs,this review elucidates the recent advances in the biological interactions and imaging of ultrasmall AuNPs.We begin with the introduction of the factors that influence the cellular interactions of ultrasmall AuNPs.We then discuss the organ interactions,especially focus on the interactions of the liver and kidneys.We further present the recent advances in the tumor interactions of ultrasmall AuNPs.In addition,the imaging performance of the ultrasmall AuNPs is summarized and discussed.Finally,we summarize this review and provide some perspective on the future research direction of the ultrasmall AuNPs,aiming to accelerate their clinical translation.
基金This study was supported by the National Water Pollution Control and Treatment Science and Technology Major Project(2017ZX07101-002).
文摘Tree interactions are essential for the structure,dynamics,and function of forest ecosystems,but variations in the architecture of life-stage interaction networks(LSINs)across forests is unclear.Here,we constructed 16 LSINs in the mountainous forests of northwest Hebei,China based on crown overlap from four mixed forests with two dominant tree species.Our results show that LSINs decrease the complexity of stand densities and basal areas due to the interaction cluster differentiation.In addition,we found that mature trees and saplings play different roles,the first acting as“hub”life stages with high connectivity and the second,as“bridges”controlling information flow with high centrality.Across the forests,life stages with higher importance showed better parameter stability within LSINs.These results reveal that the structure of tree interactions among life stages is highly related to stand variables.Our efforts contribute to the understanding of LSIN complexity and provide a basis for further research on tree interactions in complex forest communities.
基金supported by the National Natural Science Foundation of China(No.21776264).
文摘Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.
