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

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

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

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

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…

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

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

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

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

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

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

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

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

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

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

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

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