May
15
2014
0

Two spots remaining for RosettaCon2014!

There are two spots remaining for RosettaCon2014 this summer, July 30th – August 2nd! RosettaCon is the annual meeting of members of the Rosetta Commons and scientists using Rosetta in the pharmaceutical and biotechnology sectors. There will be workshops, seminars, and a special industry collaboration session. The conference will take place at the beautiful Sleeping Lady Mountain Retreat in Leavenworth, Washington, about 2.5 hours outside Seattle in the dramatic Cascade mountain range. Kick back, have a beer, fold a protein, re-design a protein, and go for a hike.

Please email info@rosettadesigngroup.com for more information and registration details.

May
08
2014
0

Webinar: AMBER 14 & GPUs – Creating the World’s Fastest MD Package

Please join us on May 13th for a webinar presented by Professor Ross Walker of UC San Diego, Professor Adrian Roitberg of University of Florida and Scott Le Grand of Amazon Web Services. This webinar will provide an overview of the AMBER Molecular Dynamics Software package with focus on new GPU accelerated features in the recently released version 14. This includes details of peer-to-peer support and optimizations, which have resulted in version 14 being the fastest MD software package on NVIDIA GPUs. Other GPU features include support for multi-dimensional replica exchange MD, hydrogen mass repartitioning, and support-as-a-service on Amazon Web Services. Benchmarks will be provided, along with recommended hardware choices. This webinar is planned for May 13th 2014 at 9.00 AM Pacific Time. Register at: http://bit.ly/AMBER14

by guest author: Perri Needham, UCSD

Mar
21
2014
1

Poly-publications on the polypharmacology of kinase/bromodomains dual inhibitors

When you consider how vast the chemical space is and how restricted the topology and chemical environment of a specific pocket in a protein is, it’s quite surprising we can find molecules that the protein was not evolved to bind that can nonetheless bind and inhibit it potently. It is therefore even more surprising when a single molecule can potently hit two completely unrelated (by sequence, by structure and by function) proteins. Thus, when two independent groups publish such dual kinase/bromodomain inhibitors a week a part from each other, the mind reels.

(more…)

Feb
20
2014
0
Nov
02
2013
0

Molecular Dynamics, believe it or not

Anthony Nicholls (of OpenEye scientific software, Cambridge, MA) recently gave a critical talk on the usage and reporting of Molecular Dynamics simulations. Luckily Ash from The Curious Wavefunction was there to beautifully summarize the main points. I urge you to head over and read the full summary. Below are the main headlines.

  • MD is not a useless technique but it’s not held up to the same standards as other techniques, and therefore its true utility is at best unknown
  • MD can accomplish in days what other techniques can achieve in seconds or hours
  • MD can look and feel “real” and seductive
  • Using jargon, movies and the illusion of reality, MD oversells itself to the public and to journals
Written by admin in: Weird science | Tags: ,
Nov
01
2013
0

ignite Bay Area protein Dynamics

If you’re interested in protein dynamics and happen to be around the bay area you might want to attend iBAD or “ignite Bay Area protein Dynamics”. Featuring four 5 minute talks by:

  • Vijay Pande (Stanford)
  • Susan Marqusee (Berkeley)
  • Jacob Corn (Genentech)
  • Gira Bhabha (UCSF)

When: Nov. 5th 7pm (refreshments available before)

Where: UCSF mission bay campus – Byers Hall 212

See you there.

p.s. this event is sponsored by the protein society and hosted by the Fraser Lab.

 

Written by Nir London in: Events | Tags:
Oct
31
2013
0

Why did PAINS hit a nerve?

“CDD spotlight” recently interviewed prof. Jonathan Baell the author of the notorious PAINS paper.

PAINS or Pan Assay Interference Compounds, are a class of compounds that commonly show up in high throughput screens (HTS) for small molecule inhibitors (you can read more about them here , here  and here).

When asked why in his opinion this paper made such an impact, Baell gave an interesting answer: basically it really hit a nerve, and the timing was just right. According to Baell, their group lead some of the first academic HTS efforts, and stumbled upon these PAINS molecules again and again. By the time the paper was published, there were probably dozens of academic labs performing screens and it really resonated with them. Another possible reason for the wide acceptance of this work might have been ex-pharma people, turned academics, who knew these molecules from their past but could not talk about them. Baell mentions for instance that for Chris Lipinski “it was a breath of fresh air…”.

From a practical stand-point you can use this server from the Oprea group to filter your molecules and avoid future PAINS.

 

 

Written by Nir London in: Interviews | Tags: , , ,
Apr
29
2013
0

CAPRI 5th evaluation meeting

The CAPRI 5th evaluation meeting has just finished last week.

Unfortunately I couldn’t attend this year.

Fortunately, you can get the spirit of the meeting from this series of 3 blog posts over at Grid-Cast:

Combining and conquering at the CAPRI 5th evaluation meeting

Proteins by design – expanding on nature

Wrapping up at CAPRI – beers, bikes and brainstorming

The current CAPRI round is all about peptide docking! Exciting!

If anyone came back from the meeting please share your impressions.

Written by Nir London in: Events | Tags: , ,
Oct
21
2012
0

CASP10 conference

Critical Assessment of Protein Structure Prediction *CASP10* (an EMBO conference)
9-12 December 2012 | Gaeta, Italy

Every two years since 1994 CASP has conducted a community wide experiment to assess the state of the art in protein structure modeling.
The 2012 conference will report the results of 10th experiment and celebrate progress over almost 20 years of monitoring the field.

(more…)

Aug
29
2012
0

Two job openings at UCB coming soon!

Two computational structural biologist job openings will be opening soon at UCB. Check out the Jobs Board for more information.

Written by Xavier Ambroggio in: Jobs | Tags: , , , ,

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