@simmerling
@simmerling
Followers
1K
Following
142
Media
39
Statuses
181
Computational chemist/biophysicist at Stony Brook University Department of Chemistry & Laufer Center. Force fields, Amber software and biomolecular recognition.
Stony Brook University
Joined August 2009
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
5
23
79
That was from Ken Dill who values details but also knows how to keep focused on the big picture
0
0
1
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
0
4
14
Very excited to have Ivet joining us! Ivet Bahar Named Director of Laufer Center for Physical and Quantitative Biology
news.stonybrook.edu
Ivet Bahar has been named director of Stony Brook University's Louis and Beatrice Laufer Center for Physical and Quantitative Biology effective January 4, 2023
4
4
43
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.
0
15
18
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
77
414
760
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
Join us for our first meeting for Underrepresented Groups in Computational Chemistry! We have a great lineup of speakers Held virtually on 4th June 2021 with support from @MgmsUpdates - free registration. #CompChemURG #CompChemEveryone #CompChem
1
19
43
#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:
mag.stonybrook.edu
0
2
6
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!
1
10
42
Come learn about our recent work on the SARS-CoV-2 spike in the ACS National Meeting at 5:10PM ET today (April 7)!
1
8
48
Like butter that has been scraped over too much bread. https://t.co/96FuvfQUJl
0
0
7
Important FYI for all #CHARMM-GUI users; @CharmmGui
A user account will be required to use the CHARMM-GUI Input Generator modules starting from April 3. Please create your account now to avoid any delay in using CHARMM-GUI.
0
2
3
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
0
5
30
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
1
38
59
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
0
9
12
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!
Check out the New and Notable "Bow to the enemy: How flexibility of host protein receptors can favor SARS-CoV-2" from issue 120/6 here:
1
2
19
ACS COMP Award Applications Now Open for Fall 2021 National Meeting -
0
3
2
Applications are open for the ACS Division of Computers in Chemistry (COMP) awards for the Fall 2021 ACS national meeting. The deadline to apply is April 7th. For more info visit https://t.co/rXIz5qHWw7
@ACSCOMP @AmerChemSociety
0
8
12
Take a look at our lab's collaborative preprint with Dan Raleigh and @XtalPi on a simple method for scaffold hopping transformations in binding free energy calculations: ring opening/closing/contraction/expansion, linker changes, macrocycles and more. https://t.co/QAfp5cswLl
0
7
33
