Voth Group
@VothGroup
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We are a theoretical & computer simulation group, which studies biomolecular, condensed phase, quantum mechanical & materials systems @UChicago
Chicago, IL
Joined May 2021
Abstract submission closes Sunday night! See you in October! @BassereauTeam @UChicagoParis.For more info, see our website here: #membraneprotein #simulation #experiment #scientificconference
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@BassereauTeam @UChicagoParis Only ten days left to submit your abstract! Looking forward to seeing you all in October!.
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RT @VothGroup: Just over a month left to submit an abstract for our upcoming symposium cohosted with @BassereauTeam at the new @UChicagoPar….
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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: #membraneprotein #simulation #experiment #scientificconference
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A new work in @JPhysChem A to embed QM-treated systems in a Coarse-grained environment with a direct interface #MultiscaleModeling #ComputationalChemistry @dtengc @alex1mironenko @UChiChemistry
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New study in @jbiolchem reveals SARS-CoV-2 N protein binds anionic lipids, aiding virus assembly @Mandira_10 #SARSCoV2 #VirusAssembly #LipidBinding #Nucleoprotein #Phosphoinositides #Phosphatidylserine #Virology #COVID19Research @NIH @UChiChemistry
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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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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
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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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New paper in @JPhysChem on the mechanism of #myristoylated #HIV1 matrix protein assembly on the inner leaflet of #plasmmembrane during #virusAssembly #compVirology @PujaBanerjee91 @BHIVE_Center
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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. #phosphatetransporter @UChiChemistry @UChicago_RCC @NIH
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New review in @COSB_CRSB surveys the current landscape of protein-mediated membrane remodeling simulations! Written with @J_Beiter_ with support from @NIH @NIGMS. #MembraneRemodeling #ProteinMembraneInteractions #MolecularDynamics #MultiscaleModeling
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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.
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.
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Our new paper in @BiophysJ has unraveled the conformational switch of the #polyprotein, Gag during the #HIV1 #virusAssembly process: It has been featured on the journal cover. #ProteinFolding #MultiscaleModeling #compVirology @PujaBanerjee91 @BHIVE_Center
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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 #CO2Capture #AminoAcid #IonicLiquid #CompChem #AIMD #metadynamics
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New paper in @JChemPhys on capturing the key features of the hydrophobic effect using coarse-grained molecular dynamics. @kuntalg259 @UChiChemistry @NSF @UChicago_RCC #coarsegraining #compchem #hydrophobiceffect
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New paper in @JPhysChem for the OpenMSCG software package containing state-of-the-art methods in bottom-up coarse-graining. @UChiChemistry @ENERGY @NSF #compchem #coarsegraining #machinelearning
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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 #CoarseGraining #CompChem #machinelearning
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New paper in @JPhysChem demonstrating remarkable data-efficiency of equivariant neural networks in capturing coarse-grained liquid structure. @pgsahrmann @UChiChemistry @NSF #machinelearning #coarsegraining
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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. #CoarseGraining #HardSphere #EntropyScaling #CompChem
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