Key papers

• Mechanistic Modeling of Lipid Nanoparticle (LNP) Precipitation via Population Balance Equations (PBEs) (2025)
  Sunkyu Shin et al.
  7.50
• Active learning for parameter-free multiscale modeling of boundary lubrication (2025)
  Hannes Holey et al.
  5.54
• WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space (2025)
  Sudipta Mitra et al.
  5.43
• Particle-scale structure of granular suspensions (2026)
  Santos Bravo Yuste et al.
  4.33
• Variational formulation for the dynamics of soft matter including inertia (2026)
  Andrew J Archer
  4.33
• Activity and Competing Length Scales in an Anomalous Core-Softened Fluid (2026)
  Davi Felipe Kray Silva et al.
  4.33
• Deep learning-based prediction of time-resolved adhesive forces in viscoelastic Hertzian contacts (2026)
  Ali Maghami et al.
  4.33
• One geometric barrier unifies melting, vitrification and jamming of hard spheres in all dimensions (2026)
  Sujin B Babu
  4.33
• Ultra-broadband and time-resolved depolarized dynamic light scattering for probing molecular dynamics in supercooled liquids and glasses (2026)
  Till B\"ohmer et al.
  4.33
• Designing Multivalent Copolymers for Selective Targeting of Multicomponent Surfaces (2026)
  Vid Ravnik et al.
  4.22
• Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation (2025)
  Maxime Labat et al.
  3.75
• Mechanistic Modeling of Lipid Nanoparticle Formation for the Delivery of Nucleic Acid Therapeutics (2024)
  Pavan K. Inguva et al.
  3.31
• An adaptive, data-driven multiscale approach for dense granular flows (2025)
  B. Siddani et al.
  2.76
• Universal scalings and switching entropy in yield-stress fluids (2026)
  Rajam Elancheliyan et al.
  1.94
• Tuning Colloidal Reactions (2023)
  Ryan Krueger et al.
  1.93
• Micelle Forming Linear-Dendritic Block Copolymers: A Theoretical Comparison between Random Hyperbranched and Precise Dendrimer Polymer Architectures (2025)
  Marios Giannakou et al.
  1.22
• Have you tried turning it off and on again? Stochastic resetting for enhanced sampling (2025)
  Ofir Blumer and Barak Hirshberg
  1.11
• Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS (2024)
  Simon M\"uller et al.
  0.72
• Algorithmic detection of crystal structures from computer simulation data (2024)
  Sumitava Kundu et al.
  0.72
• The allosteric lever: towards a principle of specific allosteric response (2023)
  Maximilian Vossel et al.
  0.28
• Self-Tuning Hamiltonian Monte Carlo for Accelerated Sampling (2023)
  Henrik Christiansen and Federico Errica and Francesco Alesiani
  0.17
• MeMC: A package for monte-carlo simulations of spherical shells (2022)
  Vipin Agrawal et al.
  —
• The Surface of Electrolyte Solutions is Stratified (2022)
  Yair Litman and Kuo-Yang Chiang and Takakazu Seki and Yuki Nagata and Mischa Bonn
  —
• Data-driven anisotropic finite viscoelasticity using neural ordinary differential equations (2023)
  Vahidullah Tac et al.
  —
• Hairygami: Analysis of DNA Nanostructures' Conformational Change Driven by Functionalizable Overhangs (2023)
  Matthew Sample et al.
  —
• Why does dissolving salt in water decrease its dielectric permittivity (2023)
  Chunyi Zhang et al.
  —
• Molecular Dynamics Simulation of Apolipoprotein E3 Lipid Nanodiscs (2023)
  Patrick Allen et al.
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• Ab initio uncertainty quantification in scattering analysis of microscopy (2023)
  Mengyang Gu et al.
  —
• Inverse design of a pyrochlore lattice of DNA origami through model-driven experiments (2023)
  Hao Liu et al.
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• GCMe: Efficient implementation of the Gaussian core model with smeared electrostatic interactions for molecular dynamics simulations of soft matter systems (2024)
  Benjamin Bobin Ye et al.
  —
• Lattice Boltzmann simulations for soft flowing matter (2024)
  A. Tiribocchi et al.
  —
• Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations (2024)
  Tristan Bereau and Luis J. Walter and Joseph F. Rudzinski
  —