model

The Effect of gem-Difluorination on the Conformation and Properties of a Model Macrocyclic System

Chem. Sci., 2024, Accepted Manuscript
DOI: 10.1039/D4SC05424E, Edge Article
Open Access
Laurent Knerr, Thomas Cogswell, Marie. Ahlqvist, Richard James Lewis, Anneli Nordqvist, Christian Sköld
Conformational control of drug candidates to engineer improved potency and ADME properties is an ongoing area of research. Macrocyclic rings tend to offer a greater degree of rigidity than non-cyclised...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Selective lignin depolymerization via transfer hydrogenolysis using Pd/hydrotalcite catalysts: model compounds to whole biomass

Chem. Sci., 2024, Accepted Manuscript
DOI: 10.1039/D4SC03942D, Edge Article
Open Access
Darren Dolan, Rebekah Brucato, Christopher William Reid, Adam F. Lee, Karen Wilson, Adelina M Voutchkova-Kostal
Cleavage of lignin ether bonds via transfer hydrogenolysis is a promising route to valorize lignin, but processes that use mild reaction conditions and exploit renewable hydrogen donor solvents (rather than...
The content of this RSS Feed (c) The Royal Society of Chemistry




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PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening

Chem. Sci., 2024, Advance Article
DOI: 10.1039/D4SC04854G, Edge Article
Open Access
Seonghwan Seo, Woo Youn Kim
PharmacoNet is developed for virtual screening, including deep learning-guided protein-based pharmacophore modeling, a parameterized analytical scoring function, and coarse-grained pose alignment. It is extremely fast yet reasonably accurate.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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India warns 'least common denominator' model of UNSC reforms could derail major change




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India warns 'least common denominator' model of UNSC reforms could derail major change




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Efficient numerical modelling of magnetophoresis in millifluidic systems

Lab Chip, 2024, 24,5009-5019
DOI: 10.1039/D4LC00595C, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Johannes Soika, Tobias Wanninger, Patrick Muschak, Anja Schnell, Sebastian P. Schwaminger, Sonja Berensmeier, Markus Zimmermann
Analytical system descriptions enable efficient 3D magnetophoresis modeling, where dimensions and fluid profile choices significantly impact results.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Exploring cancer-associated fibroblast-induced resistance to tyrosine kinase inhibitors in hepatoma cells using a liver-on-a-chip model

Lab Chip, 2024, 24,5043-5054
DOI: 10.1039/D4LC00624K, Paper
Madhu Shree Poddar, Yu-De Chu, Gaurav Pendharkar, Cheng-Hsien Liu, Chau-Ting Yeh
3D liver-on-a-chip reveals AHSG and CLEC3B to mediate cancer-associated fibroblast-induced resistance to TKIs in hepatoma cells.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Applying Low Levels of Strain to Model Nascent Phenomenon of Retinal Pathologies

Lab Chip, 2024, Accepted Manuscript
DOI: 10.1039/D4LC00205A, Paper
Chase Paterson, Elizabeth Vargis
Age-related macular degeneration (AMD) is a leading cause of vision loss in the elderly. A better understanding of the mechanisms of the disease, especially at early stages, could elucidate new...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Correction: Deciphering hepatoma cell resistance to tyrosine kinase inhibitors: insights from a Liver-on-a-Chip model unveiling tumor endothelial cell mechanisms

Lab Chip, 2024, Advance Article
DOI: 10.1039/D4LC90093F, Correction
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Madhu Shree Poddar, Yu-De Chu, Chau-Ting Yeh, Cheng-Hsien Liu
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Real-time monitoring of a 3D blood–brain barrier model maturation and integrity with a sensorized microfluidic device

Lab Chip, 2024, 24,5085-5100
DOI: 10.1039/D4LC00633J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Maria Cristina Ceccarelli, Marie Celine Lefevre, Attilio Marino, Francesca Pignatelli, Katarzyna Krukiewicz, Matteo Battaglini, Gianni Ciofani
A new in vitro sensorized model of the blood–brain barrier has been developed and characterized.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Development, biological evaluation, and molecular modelling of some benzene-sulfonamide derivatives as protein tyrosine phosphatase-1B inhibitors for managing diabetes mellitus and associated metabolic disorders

RSC Med. Chem., 2024, Advance Article
DOI: 10.1039/D4MD00594E, Research Article
Nagat Ghareb, Khaled M. Darwish, Mohamed S. Nafie, Ranwa Elrayess, Noha M. Abourobe, Shaimaa A. Fattah, Reem M. Hazem, Eman T. Mehanna, Ranza Elrayess
One benzene-sulfonamide derivative exhibited potent protein tyrosine phosphatase-1B inhibition for managing diabetes mellitus and associated metabolic disorders.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Library to hold Group II-A Mains, Group IV TNPSC model test




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583: Language Models, AI, and Digital Gardens with Maggie Appleton

Maggie Appleton talks with us about her work at Elicit, working with large and small language models, how humans vet the responses from AI, the discussion around the Soggoth meme in AI, using Discord as UI, what to do if your boss wants AI in your app, and why does she call her blog a digital garden?




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New venture Zerofifty from ad veterans wants to simplify the agency model

ZeroFifty Mediaworks, set up by three ad veterans, wants to bring in Bandra vibes into the agency model




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Observability and mathematics [electronic resource] : Quantum Yang-Mills theory and modelling / Boris Khots.




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Revisiting the density profile of the fuzzy sphere model for microgel colloids

Soft Matter, 2024, 20,8181-8184
DOI: 10.1039/D4SM01045K, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Frank Scheffold
Microgel density profiles evaluated with the complementary error function and the popular fuzzy sphere model are not compatible with each other.
The content of this RSS Feed (c) The Royal Society of Chemistry




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The cellular Potts model on disordered lattices

Soft Matter, 2024, 20,8337-8352
DOI: 10.1039/D4SM00445K, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Hossein Nemati, J. de Graaf
Extending the cellular Potts model to disordered Voronoi lattices reduces artifacts observed on regular lattices. An order–disorder transition is observed as a function of surface tension on the disordered lattice and the regular lattices.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Chemo-mechanical model of cell polarization initiated by structural polarity

Soft Matter, 2024, 20,8407-8419
DOI: 10.1039/D4SM00800F, Paper
Hexiang Wang, Zhimeng Jia, Yuqiang Fang
We establish a multiscale model of a cell to explore the chemomechanical mechanisms of cell polarization initiated by structural polarity. The two-dimensional vertex model is built by coupling the cytoskeletal reorganization and the Cdc42 activation.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Development of a coarse-grained molecular dynamics model for poly(dimethyl-co-diphenyl)siloxane

Soft Matter, 2024, 20,8480-8492
DOI: 10.1039/D4SM00875H, Paper
Weikang Xian, Amitesh Maiti, Andrew P. Saab, Ying Li
Polydimethylsiloxane and its copolymer systems have a wide range of application. We systematically develop a coarse-grained MD model for PDMS-co-PDPS system. The model preserves the structural and dynamic properties of the material quantitatively.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Effective patchiness from critical points of a coarse-grained protein model with explicit shape and charge anisotropy

Soft Matter, 2024, 20,8455-8467
DOI: 10.1039/D4SM00867G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Jens Weimar, Frank Hirschmann, Martin Oettel
Critical points of an anisotropic, coarse-grained protein model are used to detemine an “effective patchiness” by comparison to the Kern–Frenkel patchy model.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Modeling nematic phase main-chain liquid crystal elastomer synthesis, mechanics, and thermal actuation via coarse-grained molecular dynamics

Soft Matter, 2024, Accepted Manuscript
DOI: 10.1039/D4SM00528G, Paper
Nicolas Herard, Raja Annapooranan, Todd Henry, Martin Kroger, Shengqiang Cai, Nicholas Boechler, Yelena Sliozberg
This paper presents a coarse-grained molecular dynamics simulation study of the synthesis, mechanics, and thermal actuation of nematic phase main-chain liquid crystal elastomers (LCEs), a type of soft, temperature-responsive, polymeric...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Coupled dynamics in binary mixtures of model colloidal Yukawa systems

Soft Matter, 2024, Advance Article
DOI: 10.1039/D4SM01123F, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Daniel Weidig, Joachim Wagner
Self- and collective dynamics in mixtures of highly charged binary colloidal particles is analyzed by Brownian dynamics simulations. For equally charged, but differently sized particles coupling effects in their long-time dynamics are observed.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Towards a universal model for the foaming behavior of surfactants: a case study on per- and polyfluoroalkyl substances (PFAS)

Soft Matter, 2024, Advance Article
DOI: 10.1039/D4SM00931B, Paper
Muchu Zhou, Reza Foudazi
Foam fractionation offers a promising solution for the separation of surface-active contaminants from water.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Model predictive control of non-interacting active Brownian particles

Soft Matter, 2024, 20,8581-8588
DOI: 10.1039/D4SM00902A, Paper
Titus Quah, Kevin J. Modica, James B. Rawlings, Sho C. Takatori
Model predictive control is used to guide the spatiotemporal distribution of active Brownian particles by forecasting future states and optimizing control inputs to achieve tasks like dividing a population into two groups.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Co-assembly of Cellulose Nanocrystals and Gold Nanorods: Insights from Molecular Dynamics Modelling

Soft Matter, 2024, Accepted Manuscript
DOI: 10.1039/D4SM00871E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Jiaxin Hou, William W Sampson, Ahu Gumrah Dumanli
A coarse-grained molecular dynamics model is developed to explore the co-assembly of cellulose nanocrystals (CNCs) and gold nanorods (AuNRs) under sedimentation conditions with varying vol- umetric concentration and particle-size ratios....
The content of this RSS Feed (c) The Royal Society of Chemistry




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Coarsening dynamics of aster defects in a model polar active matter

Soft Matter, 2024, Accepted Manuscript
DOI: 10.1039/D4SM00788C, Paper
Soumyadeep Mondal, Pankaj Popli, Sumantra Sarkar
We numerically study the dynamics of topological defects in 2D polar active matter coupled to a conserved density field, which shows anomalous kinetics and defect distribution. The initial many- defect...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Scale-dependent sharpening of interfacial fluctuations in shape-based models of dense cellular sheets

Soft Matter, 2024, Accepted Manuscript
DOI: 10.1039/D4SM00804A, Paper
Haicen Yue, Charles Packard, Daniel Sussman
The properties of tissue interfaces – between separate populations of cells, or between a group of cells and its environment – has attracted intense theoretical, computational, and experimental study. Recent...
The content of this RSS Feed (c) The Royal Society of Chemistry




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A generalized model for predicting different morphologies of bacterial swarming on a porous solid surface

Soft Matter, 2024, Accepted Manuscript
DOI: 10.1039/D4SM01072H, Paper
Uttam Kumar, Pushpavanam Subramaniam
In this study, we develop a comprehensive two-phase model to analyze the dynamics of bacterial swarming on porous substrates. The two distinct phases under consideration are the cell and aqueous...
The content of this RSS Feed (c) The Royal Society of Chemistry




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At Home : A Model Person / directed by: Lynne Stopkewich ; produced by: Yves J. Ma, Tracey Friesen ; production agency: National Film Board of Canada (Montreal)

Montreal : National Film Board of Canada, 2012




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A Nobel in hand, but where AJR’s model falls short

The AJR Eurocentric framework falls short of representing the Global South, oversimplifies history and ignores diverse development paths




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A beginner's guide to structural equation modeling / Randall E. Schumacker and Richard G. Lomax.

New York, NY : Routledge, 2016.




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Applied structural equation modeling using AMOS [electronic resource]: basic to advanced techniques / Joel E. Collie

New York : Routledge, 2020




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Structural equation modeling with AMOS [electronic resource] : basic concepts, applications, and programming / Barbara M. Byrne

New York, NY : Routledge/Taylor & Francis Group, 2016




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ARL Fall Forum on Reinventing Science Librarianship: Models for the Future

Full Schedule
Proceedings

Best quote: Librarians are like Mr. Paperclip from MS Office - we pop up when you least expect it and try to offer to you help...

This conference focused on the science library's role in supporting e-science and integrating into research collaborations and science departments. There was a mixture of speakers: government, library and institute directors, and a few librarians. The presentations were a mixture of big picture descriptions and some concrete examples. I felt like there wasn't as much hard solutions that we could take back to the library and implement, but perhaps just educating the library community on how radically different e-science is changing the research landscape is the necessary first step.

I've included the highlights from my session notes below (let me know if you'd like the see my full notes in gory detail). Check out the proceedings link above for powerpoint and document files for most of the speakers.

As a side note, our poster about GatorScholar was well-received with many people already aware of the project from either Val's USAIN presentations, the SLA poster, or from hearing about Cornell's project. Medha Devare was one of the panel reactors and she mentioned our collaboration in her presentation. Most of the poster visitors seemed very interested in starting their own version and perhaps at some point we'll have a network of databases.

Thursday

E-Science: Trends, Transformations & Responses

Convener and Moderator: Wendy Lougee, University of Minnesota
Speaker: Chris Greer, Director, National Coordination Office

NCO part of Office of Science and Tech Policy, coordinates all major science orgs

E-Science defined as digital data driven, distributed and collaborative - allows global interaction.

Science pushed to be trans-disciplinary - scientists pushed to areas where they have no formal training - continual learning important;

It fuses the pillars of science: experiment, theory, model/simulation, observation & correlation

Come a long way: ARPANET -> internet, redefinition of the computer (ENIAC to cloud computing)

Question: how many libraries do we need? Greer thinks this will change over time.

Future library: Imagine all text in your pocket, question answered at speed of light (semantic web concept), wearing contact lens merge physical and digital worlds -> in the long run we'll have the seamless merging of worlds

Science is global and thrives in a world that is not limited to 4-D. Cyberinfrastructure reduces time and distance. Need computational capacity and connectivity with information.

The challenge for society: responsibility to preserve data.

Reinventing the library:
Challenges: institutional commitment, sustainable funding model, defining the library user community (collection access is global so who is the user?), legal and policy frameworks, library workforce, library as computational center, sustainable technology framework.

We've come a long way but we're at the beginning of a dramatic change.

2. A Case Study in E-Science: Building Ecological Informatics Solutions for Multi-Decadal Research

William Michener, Research Professor (Biology) and Associate Director, Long-Term Ecological Research Network Office, University of New Mexico

Data and information challenges:
data are massively dispersed and lost sometimes
data integration - scientists use different formats and models. Lots of work to integrate even simple datasets
problem of information and storage


LTER has a lot of data archives that are very narrow in scope of data stored. Also has a lot of tools. Working on adoption of tools - predict an exponential increase with time.

Future: science will drive what they do. Look at critical areas in the earth system. Understanding changes in world involve a pyramid in data collection scale (remote sensing to sampling)

Technology directions; Cyberinfrastrcture is enabling the science, consider whole-data-life-cycle, domain agnostic solutions (since budgets are bad, solutions have to be universal across all the sciences)

We need
Cyberinfrastructure that enables: data needs to be able to pull in from different sources, easy integration, tools that allow visualization

Support for the data lifecycle - need to work on metadata interoperability across data holdings.


Sociocultural Directions:
education and training: science now is lifelong learning
engaging citizens in science: have websites to education public,
building global communities of practice: develop CI as a collaborative team
expand globally in future, expand with academic, govt, NGO's and companies

Challenges:
Broad active community engagement: need educators to teach students in best practices
transparent governance
adoption of sustainable business models

3. Rick Luce, Vice Provost and Director of University Libraries, Emory University Libraries

"Making a Quantum Leap to eResearch Support: a new world of opportunities and challenges for research libraries"


Where do we need to go: intelligent grid presence, collaboration support, social software, evaluation and research integrity (plus lots of other areas mentioned)

Dataset & repositories: need to have context of data, curation centers, users want mouse-click solutions and will come up with their own solutions if we don't.

PI's taking more responsibility on projects becoming publishers and curators. Librarians need to take on role of middleware

Researchers want:
information collaboration tools: shared reading, virtual worksapces and whiteboards, webspaces support wikis, data sets, preprints, videos of conference presentations, news

Need information visualization: browse information using maps of concepts, collaboration and citation networks, coauthorship networks, taxonomies, scatter plots of data, knowledge domain visualization

Where do we need to be: systems to facilitate shared ideas, presence, and creation

Individual libraries can't do this - we need collaborations

Challenges: connect newly forming disciplines and newly emerging fields

Libraries work a lot on support layer but we need to get in the workflow layer where we're connected with scientists and coordinate on a multi-institutional structure

Need new organizational structures: hybrid organizations: subject specialists - : intra-disciplinary teams. The future library office -> lives in project space/virtual lab

Need informaticians and informationists (embedded librarians)

What percent of our research library content and services are unique? What % of our budget resource ssupport uniqueness? We need to do something others cannot do or do something well that others do poorly.

Library cooperatives are useful for reducing redundancy. Next phase shift requires an expanded mission of shared purpose.

We fall short on scale, speed, agiliity, and resource, focus. Collective problems require collection action, which requires a shared vision - think cloud computing for libraries

We must do more than aggregate and provide access to shared information: Our job now is to wire people's brains together so that sharing, reasoning, and collaboration become part of everyday work.

Wendy Lougee

Pitfalls: not to fall back on traditional roles, currently we don't respond to multi-institutional collaborations, our boundaries stop with the institution

We need to understand scientists' workflows, need to identify strategies for embedding librarians into project teams. We need to think about core expertise of librarians, reimaging roles of librarians

What do we do to build this collaborative action? We need to think outside the box.

Data Curation: Issues and Challenges

Convener and Moderator: James Mullins, Dean of Libraries, Purdue University

  • Liz Lyon, Director, UKOLN

Transition or Transform? Repositiioning the Library for the Petabyte Era

How can libraries work with science (in a very general sense)?

1. Transition or Transform? Need to become embedded and integrated into team science. Many different models of engagement

Geosciences pilot where the library worked with the Geological department to curate their datasets (Edinborough):
Found: Time needed is longer than anticipated, inventory doesn't have to be comprehensive, little documentation exists
Outcomes: positive, requirement for researcher and auditor training, need to develop a data policy

2. Lots of opportunities of action: leadership by senior managers, faculty coordination, advocacy & tranining, data documentation best practices

People and Skills: there are not enough specialised data librarians. In UK 5 data librarians. Need to bring diverse communities together - facilitate cooperation between organizations and individuals.

Open science: new range of areas where results are being put onto the web (GalaxyZoo eg.) Librarians need to be aware of implications.

3. Need multidisciplinary teams and people in library, huge skill shortage, need to find core data skills and integrate it into the LIS curriculum. Recruit different people to the LIS team, rebrand the LIS career. Go from librarianship to Informatics.


  • Fran Berman, Director of the San Diego Supercomputer Center, UC San Diego, and Co-chair Blue Ribbon Task Force on Sustainable Digital Preservation and Access
"Research and Data"

Researchers are detectives, shows different major questions (SAF, Brown Dwarfs, bridge stress, Income dynamics over 40 years, Disease spread-Protein Data Bank) - key collections all over.

CI Support: all these issues are crucial. researchers want a easy to use set of tools to make the most of their data.

She finds different preservation profiles: timescale, datascale, well-tended to poor, level of policy restrictions, planned vs. ad hoc approach

Researchers focused on new projects, customization of solutions to problems, collaboration

Researchers need help: developing management, preservation and use environments, proper curation and annotation, navigating policy, regulation, IP, sustainability

Questions about preservation: what should we save and who should pay for it? Just saving everything isn't an option. 2007 was the crossover year - digital data exceeded the amount of available storage. What do we want to save? Who is we?
Society: official and historically valuable data, Fed agency or inst normally takes part.
Research community: PDB, NVO.
Me: medical record, financial data, digital photos - real commercial market for preservation solutions.

What do we have to save?
private sector: HIPAA, Sarbanes-Oxley,
OMB regulations for fed funded research data (3 years, not always easy to do).

Economics: many costs associated with preservation. Maintenance upkeep, software, utilities, space, networking, security, etc.

UCSD forged partnership with library. Trying to create a preservation grid with formal policies, nationwide grid with other institutions.

Panel Responders:
  • Sayeed Choudhury, Associate Dean of University Libraries and Hodson Director of the Digital Research and Curation Center, Johns Hopkins University

Data Curation Issues and Challenges:

It makes sense to help scientists deal with public and higher levels of data, not the raw data.

Considerations: need to work within their systems, consider gateways for systems as part of infrastructure development (think about railroad gauge), focus on both human and tech components of infrastructure, human interoperability is more difficult than tech interoperability, trust is key!

Questions: What about the cloud or the crowd? Can Flickr help us with data curation? What are the fundamental differences between data and collections? Human readable vs. machine readable? How do we transfer principles into new practices? What are we trying to sustain? Data? Scholarship? Our organizations?


Supporting Virtual Orgs

  • Thomas A. Finholt, Director, Collaboratory for Research on Electronic Work (CREW) and Research Professor & Associate Dean for Research and Innovation, School of Information, University of Michigan

Changing nature of geographically-distributed collaboration:

history: transition in terms of distributed work. Much of what came before (collaboratory, video conf) had a precedent but new emerging has no precedent (crowdsourcing, VO's), no traditional context leaves us a bit adrift.

Lesson 1: anticipate cultural differences.
Domain scientists: characteristics: power distance (bias toward seniority, hierarchical), individualist(solo PI, individual genius), masculine(adversial and competitive), uncertainty avoidance
CI developers: power distance (bias toward talent, egalitarian), collectivist(project model), masculine, embrace risk

Lesson 2: plan for first contact.

It can be tough to recognize successful innovations: first efforts are often awkward hybrids



Crowdsourcing: idea that we send out challenges and solutions come to us (ex. Innocentive website, Games with a Purpose). We don't know who is going to do the work, effort is contributed voluntarily -> incentives are important to motivate work

Delegation of organizational work: people can count on organizations to do some of the basic policy work. Much attention has focused on technology and processes to support social ties, alternative course is the use of technology to supplant social ties - > think of this as organizing without the work of organizing, questions of who to trust, who pays, permitted to use the resources are managed by middleware.

Group work is an inevitable fact of org life.

  • Medha Devare, Life Sciences and Bioinformatics Librarian, Mann Library, Cornell University
Idea of Virtual Organization: boundary crossing, pooling of competencies, participants or activities geographically separated, fluid, flat structure, participant equality

Library contributions: technology choices, tools; tech support/guidance; subject expertise; understanding of research landscape; vision - user needs of the future?

Examples of library support: VIVO, DataStar (supports data-sharing among researchers)

DataStar: Data Staging Repository: supports data sharing, esp during research process, promotes publishing or archiving to discipline specific data centers and/or to Cornell's DR. Nascent stage

Reinventing the library? Librarians as middle-ware to facilitate process of connecting and creating coherence across disciplines - both VIVO and DataStar aid this.

Hope that both tools seamlessly interact with each other.


D. Scott Brandt, Associate Dean for Research, Purdue University Library

Tries to embed librarians in research teams. We have to redefine what we do, collect.




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AI Ethical Framework: AI Model Questions

When people evaluate services, they often consider factors like cost, features, reliability, and performance. For AI, we want to extend those factors by asking questions about how the AI model is built and its impact.




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Direct O2 mediated oxidation of a Ni(II)N3O structural model complex for the active site of nickel acireductone dioxygenase (Ni-ARD): characterization, biomimetic reactivity, and enzymatic implications

Dalton Trans., 2024, 53,17852-17863
DOI: 10.1039/D4DT02538E, Paper
Kelsey E. Kirsch, Mary E. Little, Thomas R. Cundari, Emily El-Shaer, Georgia Barone, Vincent M. Lynch, Santiago A. Toledo
A structural and functional biomimetic Ni(II)N3O complex, capable of O2 mediated dioxygenase like C–C bond cleavage, via a putative high-valent Ni intermediate.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Modelling the thermoelectric effect

Register now: 28 February 2018
A webinar sponsored by COMSOL




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Model rocketry workshop launched to inspire young innovators in Bengaluru

The workshop is aimed at promoting innovation and technical expertise




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DOM removal from Lake Kinneret by adsorption columns and biodegradation: a pilot study and modeling

Environ. Sci.: Water Res. Technol., 2024, 10,2736-2751
DOI: 10.1039/D4EW00407H, Paper
Mario L. Kummel, Ofri B. Zusman, Shlomo Nir, Yael G. Mishael
A study on the removal of DOM from Lake Kinneret, the main surface drinking water source in Israel, was conducted applying an adsorption pilot plant with columns that included granular activated carbons, a clay–polymer nanocomposite and a combination of both.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Mathematical modeling to size anaerobic stabilization ponds intended for slaughterhouse wastewater treatment – the role of temperature and hydraulic retention time

Environ. Sci.: Water Res. Technol., 2024, 10,2882-2896
DOI: 10.1039/D4EW00557K, Paper
P. E. S. Soldera, R. F. Dantas, E. Fagnani
A new mathematical model for constructing anaerobic stabilization pond treatment systems for high organic load wastewater, based on biochemical oxygen demand, temperature and hydraulic retention time, is discussed.
The content of this RSS Feed (c) The Royal Society of Chemistry




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A model experiment

A bunch of young people from Pappampatty village in Tamil Nadu work tirelessly to empower the rural youth by providing them education, employment opportunities and a will to help other needy people. K. JESHI reports




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Want to expose Trinamool’s claims of Diamond Harbour model, says Nawshad Siddique

If Left parties and Congress join the INDIA alliance with Trinamool Congress we will put candidates against the INDIA bloc also, says the lone MLA of the Indian Secular Front




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From microkinetic model to process: understanding the role of the boron nitride surface and gas phase chemistry in the oxidative dehydrogenation of propane

React. Chem. Eng., 2024, 9,795-802
DOI: 10.1039/D3RE00600J, Paper
Unni Kurumbail, William P. McDermott, Edgard A. Lebrón-Rodríguez, Ive Hermans
In the oxidative dehydrogenation of propane over boron nitride, propylene selectivity is lost due to unselective gas-phase chemistry.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Comprehensive Study of Lumped Kinetic Models and Bio-Oil Characterization in Microwave-Assisted Pyrolysis of Sargassum sp.

React. Chem. Eng., 2024, Accepted Manuscript
DOI: 10.1039/D3RE00674C, Paper
Teta Fathya Widawati, Muhammad Fuad Refki, Rochmadi Rochmadi, Arief Budiman
Indonesia, renowned for its tropical marine environments, boasts a rich diversity of macroalgae, with Sargassum being a major contributor. Currently, Sargassum's primary application revolves around alginate extraction, prompting a systematic...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Automated kinetic model identification via cloud services using model-based design of experiments

React. Chem. Eng., 2024, Advance Article
DOI: 10.1039/D4RE00047A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Emmanuel Agunloye, Panagiotis Petsagkourakis, Muhammad Yusuf, Ricardo Labes, Thomas Chamberlain, Frans L. Muller, Richard A. Bourne, Federico Galvanin
Industry 4.0 has birthed a new era for the chemical manufacturing sector, transforming reactor design and integrating digital twin into process control.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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A sequential lumped kinetic modelling approach for the co-pyrolysis of plastic mixtures with a heavy refinery intermediate product in a tubular reactor

React. Chem. Eng., 2024, Advance Article
DOI: 10.1039/D4RE00075G, Paper
Open Access
Sebastian-Mark Lorbach, Andreas E. Lechleitner, Teresa Schubert, Markus Lehner
A novel sequential approach for the lumped kinetic modelling of a plastic pyrolysis process in a tubular reactor.
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Immunomodulatory properties of hempseed oligopeptides in an LRRK2-associated Parkinson's disease animal model

Food Funct., 2024, 15,11115-11128
DOI: 10.1039/D4FO03167A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Maria Torrecillas-Lopez, Fernando Rivero-Pino, Paula Trigo, Rocio Toscano-Sanchez, Teresa Gonzalez-de la Rosa, Alvaro Villanueva, M. Carmen Millan-Linares, Sergio Montserrat-de la Paz, Carmen M. Claro-Cala
Hemp protein hydrolysate is capable of alleviating neuroinflammation by reducing the expression of pro-inflammatory cytokines, which could have promising effects in Parkinson's disease.
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Solid-state fermentation of green lentils by Lactiplantibacillus plantarum leads to formation of distinct peptides that are absorbable and enhances DPP-IV inhibitory activity in an intestinal Caco-2 cell model

Food Funct., 2024, 15,11220-11235
DOI: 10.1039/D4FO03326D, Paper
Elisa Di Stefano, Nico Hüttmann, Pieter Dekker, Monic M. M. Tomassen, Teresa Oliviero, Vincenzo Fogliano, Chibuike C. Udenigwe
In vitro gastrointestinal digestion, brush border enzyme activity, and microbial fermentation with Lactiplantibacillus plantarum influenced the peptidome of green lentils and peptide transport across the intestinal Caco-2 cell monolayer.
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Ergothioneine improves cognitive function by ameliorating mitochondrial damage and decreasing neuroinflammation in a D-galactose-induced aging model

Food Funct., 2024, Advance Article
DOI: 10.1039/D4FO02321H, Paper
Fangyang Chen, Botao Wang, Xin Sun, Yage Wang, Ruiyan Wang, Kaikai Li
EGT intervention significantly improved D-galactose induced oxidative stress, neuroinflammation, and mitochondrial function, resulting in the alleviation of memory injury.
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Black holes in Webb data allay threat to cosmology’s standard model

A new study challenges the findings of older ones that had concluded the universe had spiral galaxies sooner than expected