Showing 1–20 of 42 results
/ Date/ Name
Oct 7, 2020Computational compound screening of biomolecules and soft materials by molecular simulationsMay 25, 2018Drug-membrane permeability across chemical spaceFeb 20, 2023Condensed-phase molecular representation to link structure and thermodynamics in molecular dynamicsMar 17, 2020Adversarial Reverse Mapping of Equilibrated Condensed-Phase Molecular StructuresJan 6, 2021Reweighting non-equilibrium steady-state dynamics along collective variablesJul 19, 2016Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fieldsDec 22, 2019Interpretable Embeddings From Molecular Simulations Using Gaussian Mixture Variational AutoencodersMay 25, 2018Polymorphism of syndiotactic polystyrene crystals from multiscale simulationsDec 3, 2020Data-driven equation for drug-membrane permeability across drugs and membranesFeb 4, 2021Dynamical properties across different coarse-grained models for ionic liquidsJul 19, 2019Microscopic reweighting for non-equilibrium steady states dynamicsJul 1, 2011Structural Basis of Folding Cooperativity in Model Proteins: Insights from a Microcanonical PerspectiveSep 23, 2024Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulationsJun 4, 2024Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion ModelsJul 1, 2011Interplay between Secondary and Tertiary Structure Formation in Protein Folding CooperativityMar 26, 2014Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersionJun 8, 2017In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean forceOct 6, 2017Efficient potential of mean force calculation from multiscale simulations: solute insertion in a lipid membraneMay 7, 2025Navigating Chemical Space: Multi-Level Bayesian Optimization with Hierarchical Coarse-GrainingJul 23, 2020Free-energy landscape of polymer-crystal polymorphism