Samik Bose

3. We propose an analytical solution for the problem with merging bias corrected MSMs. 4. At higher lag-time, MBC-MSM provides statistically significant and accurate prediction of rates for an inhibitor unbinding from soluble epoxide hydrolase protein with MFPT of ~27 min!!

Interested in exploring kinetics of biomolecular systems at min/hours timescale? Please have a read: pubs.acs.org/doi/10.1021/ac… My first lead-author paper since joining CMSE dept at MSU. Thanks to @dicksonlab and @ccerenkilinc for the brainstorming sessions.

Key points: 1. Standalone Weighted Ensemble estimated rates (at min/hrs range) are noisy. 2. Integrating WE with history augmented MSM provides significant gain in accuracy/robustness, but runs into the problem of 'merging bias', which is key in the success of any WE strategy.

Cheers to yet another achievement @GhoshDebashree1! Congratulations to you and everyone at @QCLlab 🎉🎉

Debashree Ghosh @GhoshDebashree1 will talk about "Photophysics of skin pigment melanin" #compchem ACS Science Talks: Virtual Lecture Series us02web.zoom.us/webinar/regist…

@sukritsingh92 @jchodera @foldingathome It was a great presentation Sukrit! Had a great time chatting with you as well! We should catch up more often. All the best with your work!!

Had a grand time hanging out at #ACSSpring2024 and presenting alongside @foldingathome folks! Glad Coco and friends were able to come with me and help present my work in cancer drug resistance!

Heading towards New Orleans with a lot of excitement! My first talk to a community outside COMP in the @ACS_BIOT ‘Emerging Biophysical Technology’ symposium on 19th followed by a WE-MSM talk in @ACSCOMP on 20th. In between I’ll preside a ML in Chem session too!! Please join us!!

@DhimanRay16 @uoCHandBIC Congratulations! 🎊

I am thrilled to announce that I have accepted a tenure-track assistant professor position at the Department of Chemistry and Biochemistry, University of Oregon, USA (@uoCHandBIC), starting in Fall 2024, in the beautiful city of Eugene in the Pacific Northwest. #compchem (1)

Anyone else mentally in New Orleans already? @ACSCOMP @ACS_BIOT @AmerChemSociety

@VipinRajK3 @J_A_C_S Thanks Vipin!

@SamikBose2 @J_A_C_S @dicksonlab Many congratulations, Samik!

Our work exploring the robustness of ligand binding transition state in the realm of kinetics driven drug design is out in @J_A_C_S. My 1st paper as lead author with @dicksonlab & it was an absolute pleasure! An interesting paper with technical details of REVO-MSM to follow soon!

@cat_ghosh Thank you!

@SamikBose2 @J_A_C_S @dicksonlab Congratulations 👏🎉

Alex has already explained the details of the work thoroughly in this tweet. Please have a read (the published version is of course more sound thanks to the reviewers), if you are interested in molecular modeling, in particular enhanced sampling MD or Markov state models.

What a shame @ScienceMagazine @GoogleDeepMind! This paper should never been accepted without code and model release! Perceived “Safety concern” is a total BS and very lame excuse!

@aim_it_kumawat @univca @CarloCamilloni @LaStatale So proud of you bhai!! Congratulations 🍾🍾

Officially joined as Non-tenured Assistant Professor (RtdA) at Department of Physics, @univca. Looking forward to do some cool research and teach Physics in Italian! Thanks @CarloCamilloni for the invaluable support and guidance at #DBS @LaStatale

We are recruiting a postdoc in the lab. If you are interested in multiscale computational modeling, consider applying. sujobopps.com/postings/95844 Here is what we are up to acharyalab.com RT appreciated. #chempostdoc #compchem @SUChemistry @SUBioInspired @ArtSciencesSU

Ligand binding transition states: what, why and how? I hope we have been able to answer a few key questions in the context of kinetics driven drug design. It’s my pleasure to continue working in the domain of ligand (un)binding kinetics! Many more to come!!

🚨We are hiring... Find more details about our work here : debashreeghosh.wixsite.com/dglab/research

@atanu_acharya1 @NIH @NIGMS @SUChemistry @SUBioInspired @ArtSciencesSU Congratulations Atanu da!!

🚨 It's official - our @NIH @NIGMS #R35 MIRA grant is awarded for 5yrs/$1.87M. What a rewarding 1st year as an Assistant Professor at @SUChemistry @SUBioInspired @ArtSciencesSU #newPI We are hiring at all levels!!! Reach out to me if you are interested. #chempostdoc

The ICQC in Bratislava has started. Here are the recent recipients of the annual IAQMS medal for scientists no older than 40 presented by the IAQMS President O. Eisenstein (right). From the left: S. Sharma, D. Ghosh, F. Evangelista, J. Toulouse, D. Zgid. Warmest congratulations!