New paper series in The Journal of Chemical Physics by Jaehyeok Jin: Paper II proposes a theory for analytically deriving the CG diffusion constant by mapping molecular CG models to hard sphere models. doi.org/10.1063/5.0116… #CoarseGraining #HardSphere #EntropyScaling #CompChem

New paper in The Journal of Physical Chemistry demonstrating remarkable data-efficiency of equivariant neural networks in capturing coarse-grained liquid structure. doi.org/10.1021/acs.jp… Patrick Sahrmann UChicago Chemistry U.S. National Science Foundation #machinelearning #coarsegraining

New paper in JCIM & JCTC Journals designed a new clustering coarse-graining method (KMC-CG) for constructing optimal coarse-grained mappings for large biomolecules UChicago Chemistry Jiangbo Wu Weizhi Xue doi.org/10.1021/acs.jc… #CoarseGraining #CompChem #machinelearning

New paper in The Journal of Physical Chemistry for the OpenMSCG software package containing state-of-the-art methods in bottom-up coarse-graining. doi.org/10.1021/acs.jp… UChicago Chemistry U.S. Department of Energy U.S. National Science Foundation #compchem #coarsegraining #machinelearning

New paper in The Journal of Chemical Physics on capturing the key features of the hydrophobic effect using coarse-grained molecular dynamics. doi.org/10.1063/5.0176… Kuntal Ghosh UChicago Chemistry U.S. National Science Foundation UChicago RCC #coarsegraining #compchem #hydrophobiceffect

New paper in J. Am. Chem. Soc. by Bohak Yoon on unraveling the key influence of amino acid ionic liquid anions on CO2 capture. The University of Chicago UChicago Chemistry Institute for Biophysical Dynamics  doi.org/10.1021/jacs.3… #CO2Capture #AminoAcid #IonicLiquid #CompChem #AIMD #metadynamics

Our new paper in Biophysical Journal has unraveled the conformational switch of the #polyprotein, Gag during the #HIV1 #virusAssembly process: doi.org/10.1016/j.bpj.…. It has been featured on the journal cover. #ProteinFolding #MultiscaleModeling #compVirology Puja Banerjee The B-HIVE Center

New paper in The Journal of Physical Chemistry reviews our development of the MS-RMD method for long-timescale, GPU-accelerated reactive simulations of complex material and biomolecular systems. By @JeskaiserScott Zhi Yue Sijia Chen Da Teng Yuxing Peng NVIDIA Trung Dac Nguyen UChicago RCC

New review in Current Opinion/Research in Structural Biology 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.… #MembraneRemodeling #ProteinMembraneInteractions #MolecularDynamics #MultiscaleModeling

New paper in Biophysical Journal 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.… #phosphatetransporter UChicago Chemistry UChicago RCC NIH

New paper in The Journal of Physical Chemistry on the mechanism of #myristoylated #HIV1 matrix protein assembly on the inner leaflet of #plasmmembrane during #virusAssembly doi.org/10.1021/acs.jp… #compVirology Puja Banerjee The B-HIVE Center

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 The B-HIVE Center

New paper in Biophysical Journal identifies a metastable cracked state in mechanically strained actin filaments that functions as a binding site for mechanosensitive LIM domain proteins. #actinfilament Vil Zsolnay UChicago Chemistry NIH Department of Defense 🇺🇸 U.S. Army DEVCOM Army Research Laboratory doi.org/10.1016/j.bpj.…

New paper in PNASNews on the simulation study of the pathway and rate-limiting step of the phosphate release from actin filaments #actinfilament #metadynamics Yihang Wang NIH

New study in Journal of Biological Chemistry reveals SARS-CoV-2 N protein binds anionic lipids, aiding virus assembly doi.org/10.1016/j.jbc.… Mandira Dutta #SARSCoV2 #VirusAssembly #LipidBinding #Nucleoprotein #Phosphoinositides #Phosphatidylserine #Virology #COVID19Research NIH UChicago Chemistry

A new work in The Journal of Physical Chemistry A to embed QM-treated systems in a Coarse-grained environment with a direct interface doi.org/10.1021/acs.jp… #MultiscaleModeling #ComputationalChemistry Da Teng  alex-mironenko UChicago Chemistry

Just over a month left to submit an abstract for our upcoming symposium cohosted with Bassereau Team at the new UChicagoParis IIRP on 23-25 October! For more info, see our website here: voices.uchicago.edu/visualizing-me… #membraneprotein #simulation #experiment #scientificconference

Abstract submission closes Sunday night! See you in October! Bassereau Team UChicagoParis For more info, see our website here: voices.uchicago.edu/visualizing-me… #membraneprotein #simulation #experiment #scientificconference