Nanomosis

Electronic Lab Notebooks & Support of Knowledge Management needs in R&D

InnovationWell will hold an Open Seminar & Knowledge Cafe on Electronic Laboratory Notebooks (ELNs) at Bryn Mawr on Tuesday 17 October 2006 to discuss the emerging roles of Knowledge Management and Electronic Laboratory Notebook solutions in managing multidisciplinary research activities, innovation and collaboration.  The Open Event will take place alongside the InnovationWell and eCheminfo Autumn InterAction Meetings.  Attendance at the Open Event & Knowledge Café involves no registration fee. However seated places are limited and will be restricted to a confirmed guest list of 100. Please send an RSVP with your name and organisation via email to innovationwell [at] douglasconnect.com

More information is available at: http://barryhardy.blogs.com/theferryman/2006/09/electronic_lab_.html

The Electronic Laboratory Notebook – Systems for Managing Research Knowledge, Supporting Collaboration and Driving Innovation

We are holding the following Open Event at Oxford University on discussing the role of Electronic Lab Notebooks in supporting R&D on July 6.  For those of you able to make this free event, please simply send an RSVP via email to innovationwell [at] douglasconnect.com.

InnovationWell Open Seminar & Reception

The Electronic Laboratory Notebook – Systems for Managing Research Knowledge, Supporting Collaboration and Driving Innovation

Wolfson Seminar Room
Chemistry Research Laboratory
Mansfield Road, Oxford University

Thursday July 6, 4.30pm-8pm

Join us to discuss the emerging roles of Electronic Laboratory Notebooks in managing multidisciplinary research activities, innovation and collaboration

This is an Open Seminar and involves no registration fee. However seated places are limited and will be restricted to a confirmed guest list. Please send an RSVP with your name and organisation via email to innovationwell [at] douglasconnect.com

Agenda

4.30pm Welcome coffee

5.00pm Electronic Laboratory Notebooks and the Management of Modern Scientific Research and Development – an Industry Perspective
John Trigg, Managing Director, phaseFour Informatics, UK

John Trigg has over 20 years’ experience of working in the field of R&D data, information and knowledge management including 10 years experience of the world’s first enterprise level implementation of an Electronic Lab Notebook at Kodak. He will provide an overview of the critical emerging role of ELNs in modern industry research.

5.30pm Electronic Laboratory Notebooks as Engines of Knowledge for Research and Development – a Knowledge Management Perspective
Dr. Barry Hardy, Founder of the InnovationWell Community of Practice and Director, Knowledge Management Institute, Switzerland

Barry Hardy will provide an overview of the critical knowledge management strategies and methodologies for enabling productivity and successful outcomes in collaborative-based R&D. He will discuss knowledge assessment approaches aimed at the continuous improvement of the innovation and performance of the R&D organisation and its support ELN systems.

6.00pm ELN Framework Requirements to Support Collaborative Multidisciplinary R&D – A Solutions Perspective
Dr. Jeff Spitzner, President & Chief Science Officer, Rescentris; Ohio, USA

Jeff Spitzner is a leading expert in bioinformatics, knowledge management, and electronic laboratory notebook systems. In 1997 he co-authored the BSML data standard for bioinformatics, the pioneering XML technology in the life sciences; today he provides the vision and guides the development of Rescentris products. He will discuss the design and implementation of collaboration frameworks for the management of scientific research, and the role of semantic web technologies in record-keeping solutions that support the integrated R&D organization.

6.30pm Panel Discussion with Audience

The speakers and audience will discuss Electronic Laboratory Notebooks and their role in managing and supporting R&D in today’s complex multidisciplinary scientific environment.

7.00pm Reception

Drinks, Snacks, Software Demos … and more discussions!


This event takes place alongside the following workshop activities running in Oxford that week:

Innovation & Knowledge Management in Research & Product Development
a 3 day Interactive Management Workshop, 5-7 July 2006
Chemistry Research Laboratory, Oxford University, Oxford, UK

led by leading industry experts and practitioners including Victor Newman, Paul Lefrere, David Gurteen, David Snowden, Jeff Spitzner, John Trigg, Iain Bitran and Barry Hardy

Program Brochure:
http://barryhardy.blogs.com/theferryman/files/innovationwellrd_oxford_web1.PDF

These workshops are aimed to bring leading best practice and issue discussion to industry researchers and managers striving to use the latest innovation and knowledge management techniques and tools to maximise productivity and return in investment from R&D activities. Workshop groups will work through and discuss complex issues highlighted by detailed case studies presented by instructors. The following topics will be discussed:

Strategic Knowledge Management in R&D
Intellectual Property, Licensing & Valuation
Effective Deployment Strategies for Electronic Laboratory Notebooks
Knowledge Assessment & Auditing
Ontologies & Knowledge Discovery
Integrating Innovation Management & Research Activities
Communication & Collaboration between Research Teams & Partners
Organisational Development & Culture in R&D
Decision Support for Research Project & Portfolio Management
Integration of Tools & Data in R&D
Complex Systems Approaches to Product Development

More Information at:
http://innovationwell.net/COMTY_rpdtraining/


Latest Advances in Drug Discovery Design & Planning Methods
a Hands-on 5 Day eCheminfo Advanced Training Workshop Week
3-7 July 2006, Oxford University, Oxford, UK

These workshops are aimed to provide a set of stimulating workshops using latest advanced modelling techniques of relevance to chemists, life scientists and modellers working in drug discovery. Participants should return to their labs with new ideas, best practices and software experiences to maximise productivity in their own drug discovery research activities.

You can download a copy of the program brochure from:
http://barryhardy.blogs.com/cheminfostream/files/eChemProgramOxford06-v7web.pdf

Further information is available at:
http://echeminfo.colayer.net/COMTY_training


Barry Hardy, PhD
Douglas Connect, Switzerland
+41 61 851 0170 (office)
www.douglasconnect.com

Autumn InterAction Meeting Program

I summarise below the list of sessions with over 100 top speakers and discussion leaders for the program listing for the upcoming Autumn InterAction Meetings taking place in Philadelphia and Basel. Please add a traceback or link for other like-minded folk to find!

I also provide an electronic brochure for download here for the InnovationWell Autumn Program on Knowledge-based Innovation in Life Science Product Development:
http://barryhardy.blogs.com/theferryman/files/InnovationWell-ProgramAutumn05.PDF

And the equivalent eCheminfo brochure on Drug Discovery:
http://barryhardy.blogs.com/theferryman/files/eCheminfo-ProgramAutumn05.pdf

Note: The poster sessions will be run as electronic poster sessions using tabletop spaces, a wireless network and Internet facilities at the meetings, in addition to virtual access through the website, i.e., the posters will be electronic but the access can be face-to-face or virtual. You can participate in person and virtually in the poster sessions.  We can supply nourishment and refreshments locally; remote participants may have to order out! [We also expect, subject to on-site testing, to have live conference call capabilities for remote participating members to join local discussions.]  Anyone interested in presenting such an "electronic poster" should directly contact us via email at innovationwell at douglasconnect.com

Look forward to seeing you in Philadelphia or Basel!

Barry Hardy
Community of Practice Manager
Douglas Connect
http://douglasconnect.com/
+41 61 851 0170 (office)

InnovationWell & eCheminfo InterAction Meetings
Philadelphia, US, 11-12 October 2005 and Basel, Switzerland, 9-10 November
List of Sessions with Speakers & Schedule (InterAction Autumn Meetings)
http://innovationwell.net/ and http://echeminfo.com/

Registration to attend the meetings or to access virtually is available through the websites or through contacting Nicki Douglas [nicki.douglas at douglasconnect.com]

InnovationWell eCheminfo meeting workshop conference management executive drug safety KM Life Sciences Pharma Drug Discovery Drug Development Healthcare Innovation Informatics cheminformatics Knowledge Management events

…PROGRAM LISTING CONTINUING IN FULL POSTING…..

Electrolytes in Nanopores: Molecular Simulations and Related Applications

Kwong-Yu Chan, Professor in the Department of Chemistry, the University of Hong Kong, presented the following seminar at the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar is available for viewing and discussion through the internanotech Community at http://internanotech.net/

Electrolytes in Nanopores: Molecular Simulations and Related Applications

Before presenting molecular simulations of electrolytes confined in nanopores, an overview and examples will be given for applications and experiments related to transport of electrolytes in nanostructures. The operation of a small room temperature liquid fuel cell will be demonstrated. The modification of the nanopores of Nafion, a solid polymer electrolyte, to change its proton, water and methanol permeability will be reported. Improvement of the membrane performance in a methanol fuel cell is probably due to the change of hydrophobicity of furfuryl alcohol during its polymerization within the nanopores of the membrane. Syntheses of porous carbon electrode materials with long and well-defined mesopores will be presented. The loading of mixed metal nanoparticles into these structures and the electrochemical performance will also be discussed as an example of the applications of nanostructured electrodes.

Equilibrium and non-equilibrium molecular dynamics simulations (EMD & NEMD) are applied to several models of electrolytes, including the extended simple point charge (SPC/E) model for water. Confinement by the nanopore affects the solvation of ions, hydrogen bonding, ion-ion interaction, and the mobility of ions and water. The presence of an external field in NEMD allows the direct observation of a current and net flow of ions. Comparisons of the EMD and NEMD results are made and the validity of the Nernst-Einstein relation is discussed. In addition, the application of an alternating electric field allows investigations of frequency dependent conductivity and relaxation phenomena. In the narrowest channel, severe confinement leads to more ion pairing, less solvation, less hydrogen bonding, and also a capacitor character.



Barry Hardy
Douglas Connect
www.douglasconnect.com
internanotech Community: internanotech.net
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/

InterNanotech 2005: International Conference in Experimental & Computational Nanoscience

Conference Topics: Nanofluidics, nanobiology, nanofabrication, nanoparticles, computational nanoscience, nanomaterials, nanotubes, nanodevices, nanoelectronics, molecular manufacturing, activated carbon and zeolite design, self-assembly, health, safety, environmental and medical applications.

This community project is an international, interdisciplinary community for scientists working in research areas of relevance to nanoscience and nanotechnology.

The activities of the community support the rapid exchange of new research results and discussion in experimental and computational nanoscience. Members can attend regular Virtual Seminar sessions to keep up with research news and results from leading experts in the field.

Oversight, advice and guidance of the scientific program is provided by a Scientific Advisory Board, chaired by Prof. Nick Quirke of Imperial College London.

Web- and phone- based Conference sessions will be held monthly in Spring and Autumn 2005.

Call for Seminars/Papers: Please submit a short summary proposal for a proposed session you would be interested in chairing (ca. 500 words) or for a talk you would wish to present (ca. 300 words) to nanotech [at] douglasconnect.com by 31 October 2004.

All papers will be considered for publication in Molecular Simulation and the forthcoming Journal of Experimental Nanoscience (first issue, January 2006).

Please complete the Sign-Up on the Internanotech Web site at http://nanotech.colayer.net/ to stay informed.

Barry Hardy
Douglas Connect
www.douglasconnect.com

New International Nanotech Community Launches

Zeiningen (Switzerland), September 7, 2004: Douglas Connect announces the launch of InterNanotech, a new online community for international researchers in computational and experimental nanoscience and nanotechnology. By holding regular seminar sessions over the internet, supported by virtual communication and networking tools, InterNanotech is designed to facilitate rapid communication of new research results and discoveries between different disciplines and geographic regions.

The scientific advisory board is headed by Prof. Nick Quirke of Imperial College, London, who emphasized “Nanotech is such a large field, encompassing most if not all scientific disciplines, that it is vital to have a forum in which it is possible to make new contacts easily and exchange information and news as rapidly as possible. I think the concept of the InterNanotech community will make a vital contribution to this end.” Dr Jurgen Schulte, Executive Director of the Asia Pacific Nanotechnology Forum went on to say, “A vibrant manufacturing industry depends on its ability to adapt swiftly to a changing market and its long term viability and future depends on its ability to pro-actively engage in innovation. Nanotechnology is about to become one of the key driving forces in a new cycle of innovation in Asia and around the world.”

Prof. Quirke and Dr Schulte were speaking from Broome, Australia where they are currently at the Pacific Rim Conference in Nanoscience, which starts today and is being chaired by Prof. Quirke. InterNanotech’s first activity is to make this conference available over the internet, not only as an online record for the participants during and after the conference, but also for all the people who were unable to attend in person. Presentations will be recorded and uploaded daily, along with the accompanying presentation materials. The conference includes contributions from leading researchers in the Pacific Region, in addition to invited speakers from Europe and the USA, and contains a significant amount of advanced chemistry and physics applied to nanotech research problems. InterNanotech is also giving a talented young scientist from India, Dr B.L.V. Prasad of the National Chemical Laboratory Nanoscience Group, a unique opportunity to present his work on the synthesis of metal magnetic nanoparticles. “I was overjoyed when my abstract was accepted for a hot-spot lecture at the conference in Australia, but I wasn’t able to raise the funds to travel there,” said Dr Prasad, who continued “I cannot express how thrilled I was when I learned that I would still be able to hear the lectures through the virtual conference, and I could also present my work to an international audience from right here in India. I really hope this concept picks up! ”

Later in the year, members of the InterNanotech community will also be able to join a session on Modelling of Membranes and Ion Channels, chaired by Dr Richard Pastor of the FDA Center for Biologics Evaluation & Research. InterNanotech will continue throughout 2005 with regular seminar sessions covering topics related to nanofluidics, nanobiology, nanofabrication, nanoparticles, computational nanoscience, nanomaterials, nanodevices, nanoelectronics, molecular manufacturing, activated carbon and zeolite design, self-assembly, health, safety, environmental and medical applications.

Full information about the Conference and the Community can be found on http://nanotech.colayer.net
Contact: Nicki Douglas, nanotech (at) douglasconnect.com, Tel: +41 61 851 04 61

Douglas Connect (www.douglasconnect.com)
Douglas Connect organises both independent and sponsored virtual conferences for scientific communities, as well as providing consultancy services for setting up communities of expertise and for a range of communication projects. Further current conferences by Douglas Connect include eCheminformatics: Applications of Cheminformatics and Chemical Modelling to Drug Discovery; and eCombiChem: Cutting Edge Technologies in Combinatorial Chemistry; and Integrating Knowledge in the Life Science Product Life Cycle. Douglas Connect is based in Zeiningen, Switzerland.

Functional Interfaces and Nanostructures

Terry Turney, Director of CSIRO's Nanotechnology Centre and Science Director for New Materials within its Manufacturing division, will present the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar will be available for viewing and discussion through the internanotech Community at http://nanotech.colayer.net/

Functional Interfaces and Nanostructures

The study, design and control of interfacial phenomena are just as important to the application of nanotechnology for practical outcomes as they are to its scientific understanding. This talk will examine the properties of tailored nanoparticles and their effect on nanocomposite properties.

Nanoparticles of ZnO exhibit a correlation between particle size and photochemical activity, with controlled doping allowing the modification of both photochemical and biological activity. A range of nanocomposites, produced by nanoparticle dispersion into polymers, has found application in UV-resistant composites, nucleating agents for polyolefins, coatings and gas barrier membranes.

Addition of nanoparticles to a polymer can selectively modify chain packing allowing hybrid membranes with increased diffusion coefficients and even selective passage of larger molecules through the membrane rather than smaller molecules. The interaction between the inorganic domains and the polymer chains is important to tuning these hybrid properties.


Barry Hardy
Douglas Connect
www.douglasconnect.com
internanotech Community: http://nanotech.colayer.net/
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/

Water-catalyzed dehalogenation reactions: building a nanoscale water solvated reaction system one molecule at a time

Prof. David Phillips, Director of the Ultrafast Laser Facility at The University of Hong Kong, will present the following seminar from the Pacific Rim Conference in Nanoscience (7-11 September 2004). The seminar will be available for viewing and discussion through the internanotech Community at http://nanotech.colayer.net/

Water-catalyzed dehalogenation reactions: building a nanoscale water solvated reaction system one molecule at a time

Bromoform is the most abundant source of organic bromine in the ocean and atmosphere and this makes it an attractive polyhalomethane to study.[1] Ultraviolet excitation with 253.7 nm light (from a Hg lamp) of low concentrations (<10-6 M) of CHBr3 , CHBr2Cl, and CHCl2Br in aqueous solution led to complete conversion of the halogens into halide ions (bromide and/or chloride) with similar photo-quantum yields of about 0.43.[2] How does the 253.7 nm photolysis of low concentrations of CHBr3 , CHBr2Cl, and CHCl2Br in water lead to complete conversion of the halogen atoms into bromide and/or chloride ion products and where does the energy come from to break all three carbon-halogen bonds?

We present a combined experimental and theoretical study of the photochemistry of CHBr3 in pure water and in acetonitrile/water mixed solvents that elucidates the reactions and mechanisms responsible for the photochemical conversion of the halogen atoms in CHBr3 into three bromide ions in water solution. Photochemistry experiments show 240 nm excitation of CHBr3 (about 9 x10 -5 M) in water leads to almost complete conversion into 3HBr leaving groups and CO (major product) and HCOOH (minor product) molecules. Picosecond time-resolved resonance Raman (ps-TR3 ) experiments and ab initio calculations indicate that water catalyzed O-H insertion/HBr elimination reaction of isobromoform and subsequent reactions of its products are responsible for the formation of the final products observed in the photochemistry experiments reported here.

Ab initio calculations (MP2/6-31G*) were done to study the isobromoform + nH2O->CHBr2OH + HBr + (n-1)H2O where n= 1,2,3; CHBr2 OH + nH2O->HBrCO + HBr + nH2O where n=0,1,2,3 and HBrCO + nH2O->CO + HBr + nH 2 O where n=0,1,2,3,4 reactions. IRC calculations were done to confirm the transition states connected the appropriate reactants and products. The relative energy profiles (in kcal/mol) for the reactions reveal that the barriers to reaction (e.g. from the reactant complexes to their respective transition state) become substantially smaller as the number of H2O molecules in the reaction system increase. This indicates water catalyzes these reactions. The reaction barrier decreases from 10.8 kcal/mol for one H2O molecule to 2.5 kcal/mol for three H2O molecules for the isobromoform + nH2O->CHBr2OH + HBr + (n-1)H2O reaction; from 17.6 kcal/mol for one H2O molecule to 2.25 kcal/mol for three H2O molecules for the CHBr2OH + nH2O->HBrCO + HBr + nH2O reaction and from 17.8 kcal/mol for one H2O molecule to 8.6 kcal/mol for three H2O molecules for the HBrCO + nH2O->CO + HBr + nH2O reaction. These results have important ramifications for the phase dependent behavior of polyhalomethane photochemistry and chemistry in water-solvated environments compared to gas phase reactions. A brief discussion is given for how this phase dependent behavior may influence the release and activation of halogens from polyhalomethanes in the natural environment. The solvation of the HBr leaving group and its spontaneous dissociation reaction into H+ and Br- ions helps catalyze several O-H insertion and HBr elimination reactions that also enable O-H and C-H bonds to be easily broken.[3] This water-catalysis by solvation of a leaving group and its spontaneous dissociation into ions (e.g. H+ and Br- in the example studied here) should be of general interest for a wide range of chemical reactions occurring in water environments including some biological reactions.

References
[1] Wayne, R. P. Chemistry of Atmospheres , Oxford University Press, 2000, 3 rd Ed. Oxford, U. K.
[2] I. Nicole, J. de Laat, M. Dore, J. P. Duguet, H. Suty, Environ. Technol. 12, ( 1991 ) 21-31.
[3] W. M. Kwok, C. Zhao, Y.-L. Li, X. Guan, and D. L. Phillips, J. Am. Chem. Soc. 126 ( 2004 ) 3119-3132.

Barry Hardy
Douglas Connect
www.douglasconnect.com
internanotech Community: http://nanotech.colayer.net/
Blog On Nanotechnology - Nanomosis: http://barryhardy.blogs.com/nanomosis/