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    Chemistry experiments on the computer instead of the bench top

    22 September 2011

    Chemistry experiments on the computer instead of the bench … effects make up much of the fascination that led many chemistry students to their discipline. But it is these same … by a passion for computer science in attracting students to chemistry. Featured Image …

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    Monkeying around with chemistry: the APES project

    18 June 2013

    Monkeying around with chemistry: the APES project Posted by … a number of software packages used in computational chemistry, such as TINKER , Amber , DL_POLY , …

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    BrazMedChem: attending the largest medicinal chemistry conference in Latin America

    13 February 2024

    BrazMedChem: attending the largest medicinal chemistry conference in Latin America An … main speaker at  BrazMedChem2023 , the largest medicinal chemistry conference in Latin America (LATAM), and I am …

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    CW15 Lightning Talks

    05 January 2024

    … from whole genome sequencing; marrying computational chemistry, eInfrastructure and clinical genomics ' by … ' NSCCS - EPSRC's National service for compuational chemistry software ' by Alexandra Simperler ' How to … transparent research ' by Norman Morrison ' Organic Chemistry Science Gateway ' by Mikhail Kabeshov  ' GUI …

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    The benefits of in-person training

    22 March 2023

    … I was able to be back in the  Yusuf Hamied Department of Chemistry’s  Computer Lab for a course on the  United Kingdom Chemistry and Aerosols  model in December 2022. Back …

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    DMACRYS

    06 October 2012

    … Modelling crystals for pharmaceutical chemistry In pharmaceutical chemistry, determining a drug's molecular crystal structure …

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    A standard format for CITATION files

    12 December 2017

    … , GAP , Taverna , Cytoscape , Avogadro , Chemistry Development Kit (CDK) ) the project … DOI provided by Zenodo , figshare , or others (e.g. Chemistry Development Kit (CDK) ) the program …

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    An open-source software package for single-molecule fluorescence: PyFRET

    27 June 2014

    … Klenerman and Sophie Jackson at the Department of Chemistry , University of Cambridge. Poor … awaits. Chemistry Python …

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    In which journals should I publish my software?

    06 October 2023

    … Model Development International Journal of Quantum Chemistry Journal of Applied Crystallography [ … Journal of Cheminformatics Journal of Computational Chemistry  (special articles - software news and updates) …

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    Inspiring confidence in computational drug discovery - automated testing for ProtoMS simulations

    20 May 2015

    … have shed light on phenomena across the breadth of modern chemistry, biology, physics and drug design. ProtoMS … The Essex Research Group of the School of Chemistry at the University of Southampton research … energies and to add new functionalities to computational chemistry programs. The software package consists of Python …

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