Pavan Behara
@pavanbehara.bsky.social
Computational chemist, doing CADD @ UCI's Center for Neurotherapeutics. Former chemical engineer turned drug hunter. Buffalonian at heart! Go Bills!!! 🏈
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#తెలుగోడు
Disclaimer: Views expressed are my own, not those of my employer or affiliates.
💊🧠💻🧬🧪
#తెలుగోడు
Disclaimer: Views expressed are my own, not those of my employer or affiliates.
Love these set of papers on radio ligands from my colleague Gabriele Bassi's work with Philochem, www.nature.com/articles/s41..., pubs.acs.org/doi/10.1021/..., www.sciencedirect.com/science/arti.... And, Paegal Lab has great papers too, www.nature.com/articles/s41..., pubs.acs.org/doi/full/10.....
A DNA-encoded chemical library based on chiral 4-amino-proline enables stereospecific isozyme-selective protein recognition - Nature Chemistry
The design and construction of a stereo-defined DNA-encoded chemical library, featuring the four different 4-amino-proline stereoisomers as a central scaffold, has now enabled the discovery of potent ...
www.nature.com
October 22, 2025 at 7:40 PM
Love these set of papers on radio ligands from my colleague Gabriele Bassi's work with Philochem, www.nature.com/articles/s41..., pubs.acs.org/doi/10.1021/..., www.sciencedirect.com/science/arti.... And, Paegal Lab has great papers too, www.nature.com/articles/s41..., pubs.acs.org/doi/full/10.....
You can try openff-interchange for small molecules, you can create a system and export to different engines, here are some examples - github.com/openforcefie...
openff-interchange/examples at main · openforcefield/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data. - openforcefield/openff-interchange
github.com
October 1, 2025 at 3:20 PM
You can try openff-interchange for small molecules, you can create a system and export to different engines, here are some examples - github.com/openforcefie...
that looks worse after uploading
September 10, 2025 at 8:18 PM
that looks worse after uploading
on.ft.com/4pjmJH5
gift article link might be limited in number of views, here's a looong screenshot
gift article link might be limited in number of views, here's a looong screenshot
September 10, 2025 at 8:04 PM
on.ft.com/4pjmJH5
gift article link might be limited in number of views, here's a looong screenshot
gift article link might be limited in number of views, here's a looong screenshot