@simmerling

Computational chemist/biophysicist at Stony Brook University Department of Chemistry & Laufer Center. Force fields, Amber software and biomolecular recognition.

[@simmerling @simmerling]

Our new preprint with @RobCRizzo explores simulations of #SARSCoV2 spike RBD opening dynamics, pathways, free energy landscapes, mutations and virtual screening to probe a conserved hinge region. Thanks @AmaroLab for initial models! https://t.co/yh1gZEo1CN

[@simmerling @simmerling]

That was from Ken Dill who values details but also knows how to keep focused on the big picture

[JCIM & JCTC Journals @JCIM_JCTC]

SpikeScape: A Tool for Analyzing Structural Diversity in Experimental Structures of the #SARSCoV2 Spike Glycoprotein #drugdesign #cheminformatics
https://t.co/P4uq3ylyIf
@simmerling
Vol63 Issue4 #JCIM #Application_Notes

[@simmerling @simmerling]

@charleslbrooks Thanks Charlie! I mentioned that I learned an important early lesson from you about knowing the limits of your models

[@simmerling @simmerling]

@olexandr It was great in it's day but is 40 years old now... I prefer OPC

[@simmerling @simmerling]

Very excited to have Ivet joining us! Ivet Bahar Named Director of Laufer Center for Physical and Quantitative Biology https://t.co/2FzOEr580P

[@simmerling @simmerling]

@scottlegrand Scott, that's not being honest with people. It wasn't about FOSS.

[@simmerling @simmerling]

ACS COMP Division applications open for Spring 2022 awards - https://t.co/L52Uztrch3

[MERCURY Consortium @MERCURY_NSF]

Attention #CompChem undergrads! Registration for the 2021 MERCURY Conference is now open. This virtual summer program includes a speaker series, social events, and two workshops from @MolSSI_NSF. There is also an opportunity to present your research. https://t.co/Pb3KLEygmB

[CDC @CDCgov]

CDC now recommends Pfizer-BioNTech #COVID19 vaccine for use in 12- through 15-year-old adolescents. Providers may begin vaccinating them right away. See full statement from @CDCDirector Dr. Rochelle Walensky: https://t.co/OyFn44JWN1

[Fernanda Duarte @fjduarteg]

Please, join this campaign, help spread the word, and register for this event. Many thanks for the invitation to join such a great initiative! #compchem

[Stony Brook University @stonybrooku]

#WednesdayThoughts: Is love for a subject enough to make a career?

According to @stonybrookchem's Dr. Carlos Simmerling, it can be if you find the right way to do it. Read more in the latest Stony Brook University Magazine: https://t.co/J3kI5vIbsD

[@simmerling @simmerling]

Our team thinks that #SARSCoV2 spike - receptor binding may lead to important changes in the S2 fusion subunit before S1 shedding... check out our hypothesis at https://t.co/n7G71YZb1r. Grateful for support from @RCSA1 @LauferCenter @SBUChemistry @nvidia and #VMD for graphics!

[@simmerling @simmerling]

Come learn about our recent work on the SARS-CoV-2 spike in the ACS National Meeting at 5:10PM ET today (April 7)!

[@simmerling @simmerling]

Like butter that has been scraped over too much bread.

https://t.co/96FuvfQUJl

[Alex MacKerell @alex_mackerell]

Important FYI for all #CHARMM-GUI users; @CharmmGui

[@simmerling @simmerling]

Our most recent paper with Dan Raleigh is out in JPC-B: interactions in protein denatured state probed via combination of expt and @ambermdprog alchemical free energy. https://t.co/bDb4OiUgqq @jpcb_papers @SBUChemistry @LauferCenter

[Giulia Palermo @palermo_lab]

A new #WomenMakeCOMP symposium will be held VIRTUALLY at the Fall 2021 ACS Meeting!
If you are a young woman in #compchem apply to present your research & meet the leaders in our field!

Submit your abstract before April 12:
https://t.co/yrnDtRTEkt

#WomenInSTEM pls RETWEET

[Katarzyna Świderek @swiderek_k]

Join our symposium at the Fall 2021 ACS National Meeting - Computational Chemistry of COVID-19: Lessons Learned and Future Directions. Register and send abstract until April 12, 2021, https://t.co/Z2AhoRRAdd. For more information, contact organizers @simmerling and @swiderek_k

[Rommie Amaro @RommieAmaro]

Thank you @lab_colombo for this nice highlight of @EmiliaPBarros @LCasalino88 @zied_gaieb @abbydommer @Lucy_Comp @simmerling ACE2 simulations in the @BiophysJ #COVID19 special issue!

[ACS COMP @ACSCOMP]

ACS COMP Award Applications Now Open for Fall 2021 National Meeting - https://t.co/n2dHrRG2cA