World Catalog : Science : Chemistry : Computational

Computational

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Icesave worries

Financial expert answers readers' banking questions

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'Tourists die' in Nepal air crash

Twelve German tourists are among 18 killed as a passenger plane crashes in Nepal's Everest region, airport officials say.

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NHS 'needs flying doctor network'

The NHS needs a network of flying doctors to cope with the closure of accident and emergency units, experts say.

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FA chief fears '£3bn' club debts

FA chairman Lord Triesman says the global credit crisis could pose a "terrible danger" to clubs with spiralling debts.

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Student fees shake-up is proposed

The assembly government should target its financial help to students from poorer backgrounds, a report suggests.

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Hijacked tanks 'for South Sudan'

The BBC sees evidence suggesting a Ukrainian ship held by pirates off Somalia is carrying tanks bound for South Sudan.

news.bbc.co.uk

Anger over Guantanamo Bay ruling

The White House criticises a US judge who ruled 17 Chinese Muslims held at Guantanamo Bay should be freed into the US.

news.bbc.co.uk

Fraudsters 'target bank accounts'

Credit restrictions in the financial crisis are causing identity fraudsters to target existing bank accounts, a report says.

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Bank crisis hits Hammers spending

West Ham admit money will not be forthcoming for new players in the January transfer window as Icelandic bank Landsbanki is placed into receivership.

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Rescue plan for UK banks unveiled

Chancellor Alistair Darling announces the details of a £50bn rescue plan for the UK banking system.

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Schools told to counter extremism

Schools in England are given advice on how to protect pupils from being recruited by supporters of violent extremism.

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30 people made homeless by fire

Up to 30 people have had their homes destroyed by a fire at a three-storey block of flats in County Down.

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'Cactus Kid' fruit drink advert spiked

A fruit drink TV advert which showed a girl running away from home with her "cactus" boyfriend has been ordered off the air.

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No game-changer

How McCain failed to pull off the big win he needed

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Canal plan to power 45,000 homes

Turbines along British canals and rivers could power 45,000 homes within five years under new plans.

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'Deepest ever' living fish filmed - 7.5km down

The "deepest ever" living fish are discovered 7.5km down, scientists say.

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School defends Barcelona training

The head of an Oldham school says a teacher-training weekend held in Barcelona was the "cheapest option".

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Talks to avert second rail strike

Union leaders are to meet Network Rail bosses in a bid to avert a second day of strike action by signal workers.

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Speed machines

How flying doctors are saving lives - at 145mph

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BAE firm in body armour pay-out

A subsidiary of UK defence giant BAE Systems has agreed to pay millions of dollars to the US government over defective body armour.

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US voters put rivals to the test

The US presidential hopefuls spar over the financial crisis and foreign policy in a debate where voters put the questions.

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Big-money England match in doubt

The $20m match between England and Sir Allen Stanford's Caribbean team is in doubt after a High Court ruling over sponsorship.

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Last orders

Is it the bitter end for Ireland's love affair with the pub?

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Send your video, pictures and story ideas

Have you got a good story? BBC News wants to hear from you.

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Your stories

UK customers of bank Icesave voice their concerns

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 World Catalog > Science > Chemistry > Computational

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World Catalog > Science > Chemistry > Computational

  • Associations (5)
  • Companies (4)
  • Journals (15)
  • People (16)
  • Research Groups (45)
  • Structure and Image Repositories (5)
  • Electronic Structure (11)
  • Molecular Dynamics (9)
  • Molecular Mechanics (1)
  • Monte Carlo (3)
  • Computational:

    Australian Computational Chemistry Via the Internet Project

    A set of web-based teaching modules as well as links to related sites.

    http://www.chem.swin.edu.au/

    Graand

    Free Classified Ads Portal

    www.graand.com

    Cambridge University Silicon Graphics Teaching Laboratory

    An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.

    http://www.ch.cam.ac.uk/cil/SGTL/

    Centre for Molecular Modeling

    Provides several tutorials related to molecular modeling, directory of software and links to databases.

    http://cmm.info.nih.gov/modeling/

    Computational Chemistry and Organic Synthesis

    A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.

    http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html

    Computational Chemistry Comparison and Benchmark Database

    NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.

    http://srdata.nist.gov/cccbdb/Default.htm

    Computational Chemistry List

    A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives

    http://www.ccl.net/chemistry/

    Doubly Nudged Elastic Band Method

    A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.

    http://www.trygub.com/DNEBtests/

    MathMol

    Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.

    http://www.nyu.edu/pages/mathmol/

    MatHub

    Features current and background information about molecular modeling and informatics for chemistry and materials science.

    http://www.mathub.com/

    Molecular Docking Web

    Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.

    http://www.scripps.edu/mb/olson/people/gmm/

    Molecular Modeling for Organic Chemistry

    Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.

    http://www.ch.ic.ac.uk/local/organic/mod/

    QSAR World

    Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature

    http://www.qsarworld.com/

    Student fees shake-up is proposed

    The assembly government should target its financial help to students from poorer backgrounds, a report suggests.

    news.bbc.co.uk

    Bank crisis hits Hammers spending

    West Ham admit money will not be forthcoming for new players in the January transfer window as Icelandic bank Landsbanki is placed into receivership.

    news.bbc.co.uk

    NHS 'needs flying doctor network'

    The NHS needs a network of flying doctors to cope with the closure of accident and emergency units, experts say.

    news.bbc.co.uk

    Big-money England match in doubt

    The $20m match between England and Sir Allen Stanford's Caribbean team is in doubt after a High Court ruling over sponsorship.

    news.bbc.co.uk

    Hijacked tanks 'for South Sudan'

    The BBC sees evidence suggesting a Ukrainian ship held by pirates off Somalia is carrying tanks bound for South Sudan.

    news.bbc.co.uk

    Canal plan to power 45,000 homes

    Turbines along British canals and rivers could power 45,000 homes within five years under new plans.

    news.bbc.co.uk

    Schools told to counter extremism

    Schools in England are given advice on how to protect pupils from being recruited by supporters of violent extremism.

    news.bbc.co.uk

    School defends Barcelona training

    The head of an Oldham school says a teacher-training weekend held in Barcelona was the "cheapest option".

    news.bbc.co.uk

    Your stories

    UK customers of bank Icesave voice their concerns

    news.bbc.co.uk

    30 people made homeless by fire

    Up to 30 people have had their homes destroyed by a fire at a three-storey block of flats in County Down.

    news.bbc.co.uk

    'Deepest ever' living fish filmed - 7.5km down

    The "deepest ever" living fish are discovered 7.5km down, scientists say.

    news.bbc.co.uk

    Icesave worries

    Financial expert answers readers' banking questions

    news.bbc.co.uk

    Fraudsters 'target bank accounts'

    Credit restrictions in the financial crisis are causing identity fraudsters to target existing bank accounts, a report says.

    news.bbc.co.uk

    'Tourists die' in Nepal air crash

    Twelve German tourists are among 18 killed as a passenger plane crashes in Nepal's Everest region, airport officials say.

    news.bbc.co.uk

    Rescue plan for UK banks unveiled

    Chancellor Alistair Darling announces the details of a £50bn rescue plan for the UK banking system.

    news.bbc.co.uk

    US voters put rivals to the test

    The US presidential hopefuls spar over the financial crisis and foreign policy in a debate where voters put the questions.

    news.bbc.co.uk

    Send your video, pictures and story ideas

    Have you got a good story? BBC News wants to hear from you.

    news.bbc.co.uk

    'Cactus Kid' fruit drink advert spiked

    A fruit drink TV advert which showed a girl running away from home with her "cactus" boyfriend has been ordered off the air.

    news.bbc.co.uk

    Speed machines

    How flying doctors are saving lives - at 145mph

    news.bbc.co.uk

    Anger over Guantanamo Bay ruling

    The White House criticises a US judge who ruled 17 Chinese Muslims held at Guantanamo Bay should be freed into the US.

    news.bbc.co.uk

    No game-changer

    How McCain failed to pull off the big win he needed

    news.bbc.co.uk

    Last orders

    Is it the bitter end for Ireland's love affair with the pub?

    news.bbc.co.uk

    BAE firm in body armour pay-out

    A subsidiary of UK defence giant BAE Systems has agreed to pay millions of dollars to the US government over defective body armour.

    news.bbc.co.uk

    FA chief fears '£3bn' club debts

    FA chairman Lord Triesman says the global credit crisis could pose a "terrible danger" to clubs with spiralling debts.

    news.bbc.co.uk

    Talks to avert second rail strike

    Union leaders are to meet Network Rail bosses in a bid to avert a second day of strike action by signal workers.

    news.bbc.co.uk

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