Free energy methods for pharmaceutical drug discovery
Check out this awesome YouTube video from graduate student David Wych on music, instrument identification, X-ray crystallography, and work we are doing relating to diffuse scattering. It’s definitely worth 3 minutes of your time!!
– David L. Mobley [More…]
News, Our science, Talks and posters
We have a new preprint up on our “Binding Modes of Ligands Using Enhanced Sampling” (BLUES) approach to sampling ligand binding modes. This is work with the Chodera lab, and applies the nonequilibrium candidate Monte Carlo technique to hop between different potential ligand binding modes, allowing us to compute the occupancy of ligand binding modes substantially more efficiently than with standard molecular dynamics or Monte Carlo. [More…]
Interested in predicting binding affinities? The SAMPL6 challenge is now live!
The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) series of blind challenges focuses on driving improvements in molecular modeling; in this sixth iteration of the challenge we have two new sets of host-guest binding data (from Gibb and Isaacs) for a new set of host-guest binding challenges. Additionally, we should shortly (thanks to Merck and the Chodera lab!) have new log D data for distribution coefficients. [More…]
We’ve been helping to run the Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) series of blind challenges for some time now, but the initiative is still unfunded. I’m excited that our revised grant proposal for the future of SAMPL has just been submitted to the NIH! While I normally wouldn’t post grant proposals, SAMPL is really a community resource, fueled by the community, so here’s a link to our plan for SAMPL’s future. [More…]
David L. Mobley
dmobley@mobleylab.org
phone: 949.385.2436
office: 3134B Nat. Sci. I