Given CCK-12 would have fallen while many people are on vacation, we are postponing CCK-12 so more can enjoy it.
Watch this space!
—The Organizers of CompChemKitchen.
Given CCK-12 would have fallen while many people are on vacation, we are postponing CCK-12 so more can enjoy it.
Watch this space!
—The Organizers of CompChemKitchen.
“Using GPUs with Molecular Dynamics codes: optimizing usage from a user perspective” by Dr. Ole Juul Andersen, Department of Biochemistry, University of Oxford (given at CCK-11, on February 1, 2018).
TL;DR: CCK-11, the 11th of our series of meetings for computational chemists, cheminformaticians, and molecular modelers, is on Thursday, February 1st, 2018, at 5 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU. Free CCK-11 tickets are available.
Dear Friends and Colleagues,
Please join us for our next “Comp Chem Kitchen”, CCK-11, at 5-6 pm on Thursday, February 1st, 2018, in the Seminar Room, Department of Biochemistry, South Parks Road, Oxford. We are very pleased to announce Dr Georgia McGaughey, Senior Director, Modeling & Informatics, from Vertex Pharmaceuticals, Boston, USA, will be speaking:
Lightning Talks
Get in touch if you would like to give a 5 minute talk at a future CCK on your latest research or give a quick demo your latest programming project, or even to nominate someone (students, postdocs, professionals, PIs, Emeritus Professors). The talks usually resemble one of the following styles:
Refreshments will be provided, including beer.
We would like to thank the University of Oxford MPLS Network and Interdisciplinary Fund for making CCK possible.
Comp Chem Kitchen is a regular forum and seminar series to hear about and discuss computational methods for tackling problems in chemistry, biochemistry and drug discovery. It focuses principally on cheminformatics, computational chemistry, and molecular modelling, and overlaps with neighboring areas such as materials properties and bioinformatics.
We’re keen to encourage people involved in coding and methods development (i.e. hackers, in the original untarnished sense of the word) to join us. Our hope is that we will share best practices, even code snippets and software tools, and avoid re-inventing wheels.
In addition to local researchers, we invite speakers from industry and non-profits from time to time, and occasionally organize software demos and tutorials.
If you’re interested in giving a talk, here are some possible topics:
Bring your laptops, by the way, if you have something you’d like to show!
* If you have ideas for speakers, or would like to give a talk, let us know. We also invite lightning talks of 5 minutes (or fewer) from attendees, so if you have some cool code you’ve been working on and would like to demo, bring your laptop, smartphone, tablet, (wearable?) and tell us all about it. *
Please pass this message on to friends, colleagues, and students who may be interested too!
The main CCK web site is: http://compchemkitchen.org/
Follow us on Twitter: @CompChemKitchen
See you soon! We’re looking forward to seeing and hearing about the diverse range of computational molecular science that you’re cooking up…
—Garrett, Richard, Phil and Rob
[email protected]
[email protected]
philip.biggin@bioch.ox.ac.uk
[email protected]
(From: Frank von Delft, DLS & SGC):
We are recruiting a software engineer (or scientific programmer, or geek-minded scientist, or scientifically-minded geek) to help us get a lot better at designing compounds from hits from crystallographic fragment screening.
The post is linked to the XChem facility at Diamond’s beamline I04-1, set up in partnership with the SGC-Oxford, which is now routinely hosting users every week, allowing them to find convincing fragment hits with a few days’ worth of experiments. In 2017, over 30 users measured over 35,000 crystals in academic and industrial XChem experiments.
To confront the next bottleneck, namely converting low potency fragments into high-potency compounds, we are setting up a suite of easily accessible computational tools that streamline the obvious yet surprisingly fiddly analyses by which to identify the most sensible follow-up compounds that are easy to make or procure.
The (initially) two-year post will, in a team of three and depending on interests, build infrastructure, harden existing algorithms or help evolve new ones, do web interface design, or any combination of the above.
The project is seeding a nascent effort, for now aspirationally code-named CCP-CMC (CompMedChem, http://www.ccp-cmc.org/), to bring the awesome collaborative ethos of CCP4 and other MX tools to computational medicinal chemistry.
Recruitment details are here: https://www.recruit.ox.ac.uk/pls/hrisliverecruit/erq_jobspec_version_4.display_form?p_company=10&p_internal_external=E&p_display_in_irish=N&p_process_type=&p_applicant_no=&p_form_profile_detail=&p_display_apply_ind=Y&p_refresh_search=Y&p_recruitment_id=132678
Deadline is Monday, 29 January, 2018 (it’s wrong in the link).
—
Prof Frank von Delft
Principal Beamline Scientist: I04-1
Diamond Light Source
+44 1235 778997 (office: M,T,T)
+44 7471 026103 (mobile)
Principal Investigator: Protein Crystallography
Structural Genomics Consortium
Oxford University
+44 1865 617583 (office: W,F)
We all had a lot of fun at our first CCK Hackathon, and our groups explored some very cool ideas using Python, RDKit, the CSD Python API, and CCDC tools such as IsoStar and SuperStar during the day. We came together afterwards, to hear Andrew Moloney from CCDC talk about “Can we design drugs like we design airplanes? – The ADDoPT Project and the CCDC”, and to see the fruits of our labors with a series of Lightning Talks summarizing each group’s work. The winners and runners-up received delicious prizes: boxes of chocolates.
Demonstrating “bindbook”: a kind of Facebook for proteins, and the ligands they ‘like’.
Demonstrating sonification of protein-ligand interactions derived using Blundell et al.’s Arpeggio.
SABS alumnus Saulo Pires de Oliveira receives the prize for the winners of the CCK-10 Hackathon, for their work on evolutionary relationships of binding sites.
Richard Cooper awards the runner-up prize to SABS First Year, Dominik Schwartz, for his group’s sonified protein-ligand interactions project.
Oxford Drug Design is looking for a Computational Chemist interested in doing PhD (via the University of Buckingham), who will be funded by a Fellowship via the Horizon 2020 Marie Skłodowska-Curie Project CARTNET project.
For more details, see:
Prof. Paul Finn has kindly shared his slides from CCK-9:
TL;DR: CCK-10 Hackathon, Part 1 of the 10th in our series of meetings for computational chemists, cheminformaticians, and molecular modelers, is on Wednesday, December 6th, 2017, at 10:30 am – 5 pm in the Computer Suite, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU. We will be learning about the CSD (Cambridge Structural Database) Python API. Bring your own ideas and programming problems. Pizza provided. Part 2, CCK-10, will take place after the hackathon. Tickets are limited; please book by November 29th, 2017.
Dear Friends and Colleagues,
Please join us for our next “Comp Chem Kitchen” CCK-10 Hackathon, at 10:30 am – 5 pm on Wednesday, December 6th, 2017, in the Computer Suite, Department of Biochemistry, South Parks Road, Oxford. We are pleased to announce that Andrew Maloney from Cambridge Crystallographic Data Centre will be leading the CSD Python API Hackathon.
Please register in advance, by November 29th, 2017, as spaces are limited.
The hackathon will follow this format:
Pizza and refreshments will be provided.
Get in touch if you would like to give a 5 minute talk at a future CCK on your latest research or give a quick demo your latest programming project, or even to nominate someone (students, postdocs, professionals, PIs, Emeritus Professors). The talks usually resemble one of the following styles:
We would like to thank the University of Oxford MPLS Network and Interdisciplinary Fund for making CCK possible.
Comp Chem Kitchen is a regular forum and seminar series to hear about and discuss computational methods for tackling problems in chemistry, biochemistry and drug discovery. It focuses principally on cheminformatics, computational chemistry, and molecular modelling, and overlaps with neighboring areas such as materials properties and bioinformatics.
We’re keen to encourage people involved in coding and methods development (i.e. hackers, in the original untarnished sense of the word) to join us. Our hope is that we will share best practices, even code snippets and software tools, and avoid re-inventing wheels.
In addition to local researchers, we invite speakers from industry and non-profits from time to time, and occasionally organize software demos and tutorials.
If you’re interested in giving a talk, here are some possible topics:
Bring your laptops, by the way, if you have something you’d like to show!
* If you have ideas for speakers, or would like to give a talk, let us know. We also invite lightning talks of 5 minutes (or fewer) from attendees, so if you have some cool code you’ve been working on and would like to demo, bring your laptop, smartphone, tablet, (wearable?) and tell us all about it. *
Please pass this message on to friends, colleagues, and students who may be interested too!
The main CCK web site is: http://compchemkitchen.org/
Follow us on Twitter: @CompChemKitchen
See you soon! We’re looking forward to seeing and hearing about the diverse range of computational molecular science that you’re cooking up…
—Garrett, Richard, Phil and Rob
[email protected]
[email protected]
philip.biggin@bioch.ox.ac.uk
[email protected]
TL;DR: CCK-9, the 9th of our new series of meetings for computational chemists, cheminformaticians, and molecular modelers, is on Thursday, November 9th, 2017, at 5 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU. Free tickets are available.
Dear Friends and Colleagues,
Please join us for our next “Comp Chem Kitchen”, CCK-9, at 5-6 pm on Thursday, November 9th, 2017, in the Seminar Room, Department of Biochemistry, South Parks Road, Oxford. We are very pleased to announce Prof. Paul W. Finn from Oxford Drug Design and the University of Buckingham, will be speaking:
Lightning Talks:
Get in touch if you would like to give a 5 minute talk at a future CCK on your latest research or give a quick demo your latest programming project, or even to nominate someone (students, postdocs, professionals, PIs, Emeritus Professors). The talks usually resemble one of the following styles:
Refreshments will be provided, including beer.
We would like to thank the University of Oxford MPLS Network and Interdisciplinary Fund for making CCK possible.
Comp Chem Kitchen is a regular forum and seminar series to hear about and discuss computational methods for tackling problems in chemistry, biochemistry and drug discovery. It focuses principally on cheminformatics, computational chemistry, and molecular modelling, and overlaps with neighboring areas such as materials properties and bioinformatics.
We’re keen to encourage people involved in coding and methods development (i.e. hackers, in the original untarnished sense of the word) to join us. Our hope is that we will share best practices, even code snippets and software tools, and avoid re-inventing wheels.
In addition to local researchers, we invite speakers from industry and non-profits from time to time, and occasionally organize software demos and tutorials.
If you’re interested in giving a talk, here are some possible topics:
Bring your laptops, by the way, if you have something you’d like to show!
* If you have ideas for speakers, or would like to give a talk, let us know. We also invite lightning talks of 5 minutes (or fewer) from attendees, so if you have some cool code you’ve been working on and would like to demo, bring your laptop, smartphone, tablet, (wearable?) and tell us all about it. *
Please pass this message on to friends, colleagues, and students who may be interested too!
The main CCK web site is: http://compchemkitchen.org/
Follow us on Twitter: @CompChemKitchen
See you soon! We’re looking forward to seeing and hearing about the diverse range of computational molecular science that you’re cooking up…
—Garrett, Richard, Phil and Rob
[email protected]
[email protected]
philip.biggin@bioch.ox.ac.uk
[email protected]
TL;DR: CCK-8, the 8th of our new series of meetings for computational chemists, cheminformaticians, and molecular modelers, is on Thursday, October 26th, 2017, at 5 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU. Free tickets are available.
Dear Friends and Colleagues,
Please join us for our next “Comp Chem Kitchen”, CCK-8, at 5-6 pm on Thursday, October 26th, 2017, in the Seminar Room, Department of Biochemistry, South Parks Road, Oxford. We are really pleased to announce Prof. Alpha Lee from the Department of Physics, University of Cambridge, UK, will be speaking:
Lightning Talks:
Get in touch if you would like to give a 5 minute talk at a future CCK on your latest research or give a quick demo your latest programming project, or even to nominate someone (students, postdocs, professionals, PIs, Emeritus Professors). The talks usually resemble one of the following styles:
Refreshments will be provided, including beer.
We would like to thank the University of Oxford MPLS Network and Interdisciplinary Fund for making CCK possible.
Comp Chem Kitchen is a regular forum and seminar series to hear about and discuss computational methods for tackling problems in chemistry, biochemistry and drug discovery. It focuses principally on cheminformatics, computational chemistry, and molecular modelling, and overlaps with neighboring areas such as materials properties and bioinformatics.
We’re keen to encourage people involved in coding and methods development (i.e. hackers, in the original untarnished sense of the word) to join us. Our hope is that we will share best practices, even code snippets and software tools, and avoid re-inventing wheels.
In addition to local researchers, we invite speakers from industry and non-profits from time to time, and occasionally organize software demos and tutorials.
If you’re interested in giving a talk, here are some possible topics:
Bring your laptops, by the way, if you have something you’d like to show!
* If you have ideas for speakers, or would like to give a talk, let us know. We also invite lightning talks of 5 minutes (or fewer) from attendees, so if you have some cool code you’ve been working on and would like to demo, bring your laptop, smartphone, tablet, (wearable?) and tell us all about it. *
Please pass this message on to friends, colleagues, and students who may be interested too!
The main CCK web site is: http://compchemkitchen.org/
Follow us on Twitter: @CompChemKitchen
See you soon! We’re looking forward to seeing and hearing about the diverse range of computational molecular science that you’re cooking up…
—Garrett, Richard, Phil and Rob
[email protected]
[email protected]
philip.biggin@bioch.ox.ac.uk
[email protected]