NeurIPS 2020 talk

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neurips-talk-graphic.jpg

John Chodera will be presenting at NeurIPS 2020 on learning biomolecular potential energy functions!

[video] [PDF]

The talk recording link will eventually be posted here, but in the meantime, you can find links to the preprints and code mentioned in the talk below:

gimlet: graph convolutional networks for partial charge assignment
preprint: https://arxiv.org/abs/1909.07903
code: http://github.com/choderalab/gimlet  

espaloma: end-to-end differentiable assignment of force field parameters
preprint: https://arxiv.org/abs/2010.01196 
code: https://github.com/choderalab/espaloma 


qmlify: hybrid QML/MM alchemical free energy calculations for protein-ligand binding
preprint: https://doi.org/10.1101/2020.07.29.227959
code: https://github.com/choderalab/qmlify


neutromeratio: alchemical free energy calculations with fully QML potentials for tautomer ratio prediction
preprint: https://doi.org/10.1101/2020.10.24.353318
code: https://github.com/choderalab/neutromeratio 

Microsecond trajectory of human tyrosine kinase ABL1 kinase domain on Figshare

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We've shared on Figshare a microsecond trajectory of the human tyrosine kinase ABL1 kinase domain generated by our lab on Folding@home for an openpathsampling-related project, but we figured this may be of general interest! Thanks to postdoc Sonya Hanson for putting this together.

https://dx.doi.org/10.6084/m9.figshare.4496795.v1

Posters from the Computer Aided Drug Discovery (CADD) GRC

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Several members of the lab (John Chodera, Sonya Hanson, Patrick Grinaway, and Julie Behr) are here at Mount Snow, VT for the Computer Aided Drug Discovery Gordon Research Conference (CADD GRC).

A number of folks have asked for copies of our posters, so here they are!