Compositional Control of Aging Kinetics in TDP-43 Condensates
PRX Life
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043018
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How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets.
The Journal of Chemical Physics
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163
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Inhibition of IRAK4 by microbial trimethylamine blunts metabolic inflammation and ameliorates glycemic control.
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Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields
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Monte Carlo methods, 70 years after “Equation of state calculations by fast computing machines” by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953)
Journal of Chemical Physics
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163
210402
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Author Correction: The first-principles phase diagram of monolayer nanoconfined water (Nature, (2022), 609, 7927, (512-516), 10.1038/s41586-022-05036-x)
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648
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Unveiling the scaling laws behind spin-phonon enhanced decorrelation in spin chains
Physical Review B
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A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters
Molecular Physics
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Analysis of long-range contacts across cell types outlines a core sequence determinant of 3D genome organization.
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A foundation model for atomistic materials chemistry.
The Journal of Chemical Physics
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163
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Cyclically sheared colloidal gels: structural change and delayed failure time
Soft matter
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Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.
Journal of chemical theory and computation
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21
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Visualising the Energy Landscape for a Molecular Dynamics Trajectory
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Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models
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27
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Determination of nucleotide-nucleotide and nucleotide-amino acid binding interactions from all-atom potential-of-mean-force calculations
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Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins.
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Differential stability and dynamics of DNA-based and RNA-based coacervates affect non-enzymatic RNA chemistry
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Oct4 clusters promote DNA accessibility by enhancing chromatin plasticity
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Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks
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Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks
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Entropy production rate in thermodynamically consistent flocks
New Journal of Physics
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27
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Transcorrelated methods for multireference problems
The Journal of Chemical Physics
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When Are Dopant d‑States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys
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Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields
Journal of the American Chemical Society
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147
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Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans.
J Phys Chem B
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129
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