Samik Bose

Comp Chem/Biophysics postdoc @michiganstateu @MSU_NatSci. Alumni of @SXC_Kol, @HydUniv, @csir_ncl and @iacskolkata.
Love to sit in front of a computer 24X7.

[Samik Bose @SamikBose2]

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!!

[Samik Bose @SamikBose2]

Interested in exploring kinetics of biomolecular systems at min/hours timescale?

Please have a read: https://t.co/pil10v2XIV

My first lead-author paper since joining CMSE dept at MSU. Thanks to @dicksonlab and @ccerenkilinc for the brainstorming sessions.

[Samik Bose @SamikBose2]

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.

[Samik Bose @SamikBose2]

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

[Suman Chakrabarty @SumanPhysChem]

Debashree Ghosh @GhoshDebashree1 will talk about "Photophysics of skin pigment melanin" #compchem

ACS Science Talks: Virtual Lecture Series https://t.co/FOCgaOVNiE

[Samik Bose @SamikBose2]

@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!!

[Samik Bose @SamikBose2]

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!!

[Samik Bose @SamikBose2]

@DhimanRay16 @uoCHandBIC Congratulations! 🎊

[Samik Bose @SamikBose2]

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

[American Chemical Society @AmerChemSociety]

Flying into #NewOrleans for #ACSSpring2024? You can save time & hit the ground running by picking up your badge at the airport from March 15-17.

Learn more about badge pick-up & on-site registration locations in New Orleans at https://t.co/IVXCBYBYMA.

[Samik Bose @SamikBose2]

@VipinRajK3 @J_A_C_S Thanks Vipin!

[Samik Bose @SamikBose2]

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!

[J. Am. Chem. Soc. @J_A_C_S]

How Robust Is the Ligand Binding Transition State? | Journal of the American Chemical Society @dicksonlab @michiganstateu @Ligand #Binding #TransitionState https://t.co/PfFT7pFYrK

[Samik Bose @SamikBose2]

@cat_ghosh Thank you!

[Samik Bose @SamikBose2]

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.

[Alex Dickson @dicksonlab]

We have a 🚨new preprint🚨 out now examining ligand binding transition states for a set of five inhibitors of sEH! https://t.co/dchkWPtNp0

[Olexandr Isayev 🇺🇦🇺🇸 @olexandr]

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!

[Samik Bose @SamikBose2]

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

[Atanu Acharya @atanu_acharya1]

We are recruiting a postdoc in the lab. If you are interested in multiscale computational modeling, consider applying. https://t.co/V2HArD5yzI

Here is what we are up to https://t.co/fnsyOOteKR

RT appreciated. #chempostdoc #compchem
@SUChemistry @SUBioInspired @ArtSciencesSU

[Samik Bose @SamikBose2]

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!!

[Alex Dickson @dicksonlab]

We have a 🚨new preprint🚨 out now examining ligand binding transition states for a set of five inhibitors of sEH! https://t.co/dchkWPtNp0

[Debashree Ghosh Lab @IACS @QCLlab]

🚨We are hiring...
Find more details about our work here : https://t.co/Hiky4X6RUY

[Samik Bose @SamikBose2]

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

[Piotr Piecuch @PiecuchPiotr]

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!