We are a theoretical & computer simulation group, which studies biomolecular, condensed phase, quantum mechanical & materials systems @UChicago
Joined May 2021
- Tweets 124
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- Followers 1,139
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65 Photos and videos
13 Sep 2024
Abstract submission closes Sunday night! See you in October! @BassereauTeam @UChicagoParis
For more info, see our website here: voices.uchicago.edu/visualiz… #membraneprotein #simulation #experiment #scientificconference
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12 Aug 2024
Just over a month left to submit an abstract for our upcoming symposium cohosted with @BassereauTeam at the new @UChicagoParis IIRP on 23-25 October! For more info, see our website here: voices.uchicago.edu/visualiz… #membraneprotein #simulation #experiment #scientificconference
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6 Sep 2024
Only ten days left to submit your abstract! Looking forward to seeing you all in October!
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Voth Group retweeted
12 Aug 2024
Just over a month left to submit an abstract for our upcoming symposium cohosted with @BassereauTeam at the new @UChicagoParis IIRP on 23-25 October! For more info, see our website here: voices.uchicago.edu/visualiz… #membraneprotein #simulation #experiment #scientificconference
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25 Jul 2024
A new work in @JPhysChem A to embed QM-treated systems in a Coarse-grained environment with a direct interface doi.org/10.1021/acs.jpca.4c0… #MultiscaleModeling #ComputationalChemistry @dtengc @alex1mironenko @UChiChemistry
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12 Jul 2024
New study in @jbiolchem reveals SARS-CoV-2 N protein binds anionic lipids, aiding virus assembly doi.org/10.1016/j.jbc.2024.1… @Mandira_10 #SARSCoV2 #VirusAssembly #LipidBinding #Nucleoprotein #Phosphoinositides #Phosphatidylserine #Virology #COVID19Research @NIH @UChiChemistry
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12 Jul 2024
New paper in @PNASNews on the simulation study of the pathway and rate-limiting step of the phosphate release from actin filaments #actinfilament #metadynamics @yihangw789 @NIH
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12 Jul 2024
New paper in @BiophysJ identifies a metastable cracked state in mechanically strained actin filaments that functions as a binding site for mechanosensitive LIM domain proteins. #actinfilament @barbed_end @UChiChemistry @NIH @DeptofDefense @ArmyResearchLab doi.org/10.1016/j.bpj.2024.0…
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28 May 2024
New paper in @PNASNews on the coarse-grained simulations explore the ways HIV-1 capsid cone approaches the nuclear pore complex and remains intact during the passage #HIV1capsid #NuclearPoreComplex #LatticeElasticity #CoarseGrainedMolecularDynamics @BHIVE_Center
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28 May 2024
New paper in @JPhysChem on the mechanism of #myristoylated #HIV1 matrix protein assembly on the inner leaflet of #plasmmembrane during #virusAssembly doi.org/10.1021/acs.jpcb.3c0… #compVirology @PujaBanerjee91 @BHIVE_Center
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21 May 2024
New paper in @BiophysJ on kinetic network modeling with bottom-up molecular dynamics reveals origin of optimal pH conditions and prevailing reaction pathway under different experimental conditions. doi.org/10.1016/j.bpj.2024.0… #phosphatetransporter @UChiChemistry @UChicago_RCC @NIH
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17 May 2024
New review in @COSB_CRSB surveys the current landscape of protein-mediated membrane remodeling simulations! Written with @J_Beiter_ with support from @NIH @NIGMS.
doi.org/10.1016/j.sbi.2024.1…
#MembraneRemodeling #ProteinMembraneInteractions #MolecularDynamics #MultiscaleModeling
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15 May 2024
New paper in @JPhysChem reviews our development of the MS-RMD method for long-timescale, GPU-accelerated reactive simulations of complex material and biomolecular systems. By @JeskaiserScott @UMDCatPeople @SijiaChern @dtengc Yuxing Peng @nvidia Trung Dac Nguyen @UChicago_RCC
15 May 2024
In their latest paper for @JPhysChem, the @VothGroup devise a method to routinely sample longer time scale reactive simulation data with statistical precision when simulating chemically reactive phenomena such as protein transport.
pubs.acs.org/doi/10.1021/acs…
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20 Jan 2024
Our new paper in @BiophysJ has unraveled the conformational switch of the #polyprotein, Gag during the #HIV1 #virusAssembly process: doi.org/10.1016/j.bpj.2023.1…. It has been featured on the journal cover. #ProteinFolding #MultiscaleModeling #compVirology @PujaBanerjee91 @BHIVE_Center
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5 Jan 2024
New paper in @J_A_C_S by @BohakYoon on unraveling the key influence of amino acid ionic liquid anions on CO2 capture. @UChicago @UChiChemistry @IBD_UChicago doi.org/10.1021/jacs.3c11808 #CO2Capture #AminoAcid #IonicLiquid #CompChem #AIMD #metadynamics
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11 Dec 2023
New paper in @JChemPhys on capturing the key features of the hydrophobic effect using coarse-grained molecular dynamics. doi.org/10.1063/5.0176716 @kuntalg259 @UChiChemistry @NSF @UChicago_RCC #coarsegraining #compchem #hydrophobiceffect
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11 Dec 2023
New paper in @JPhysChem for the OpenMSCG software package containing state-of-the-art methods in bottom-up coarse-graining. doi.org/10.1021/acs.jpcb.3c0… @UChiChemistry @ENERGY @NSF #compchem #coarsegraining #machinelearning
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11 Dec 2023
New paper in @JCIM_JCTC designed a new clustering coarse-graining method (KMC-CG) for constructing optimal coarse-grained mappings for large biomolecules @UChiChemistry @wu_jiangbo @SchuetteWedge doi.org/10.1021/acs.jctc.3c0… #CoarseGraining #CompChem #machinelearning
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11 Dec 2023
New paper in @JPhysChem demonstrating remarkable data-efficiency of equivariant neural networks in capturing coarse-grained liquid structure. doi.org/10.1021/acs.jpcb.3c0… @pgsahrmann @UChiChemistry @NSF #machinelearning #coarsegraining
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30 Aug 2023
New paper series in @JChemPhys by @JaehyeokJin: Paper II proposes a theory for analytically deriving the CG diffusion constant by mapping molecular CG models to hard sphere models.
doi.org/10.1063/5.0116300 #CoarseGraining #HardSphere #EntropyScaling #CompChem
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