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Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

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Grappa – a machine learned molecular mechanics force field

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Data-driven parametrization of molecular mechanics force fields for expansive chemical space coverage

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Incorporating Neural Networks into the AMOEBA Polarizable Force Field

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Implementation of Girsanov Reweighting in OpenMM and Deeptime

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In silico discovery of tyrosinase-inhibiting natural products

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The emergence of machine learning force fields in drug design

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Speed up Multi‐Scale Force‐Field Parameter Optimization by Substituting Molecular Dynamics Calculations with a Machine Learning Surrogate Model

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Data science techniques in biomolecular force field development

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Condensation of Force Field Parameters from Machine Learning Predicted Distributions for High-Throughput Virtual Screening Applications

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Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

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Accounting for heat release in small volumes of matter on the example of the growth of ZnO micro-rods: search for a modeling technique

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In the quest for histone deacetylase inhibitors: current trends in the application of multilayered computational methods

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On the design space between molecular mechanics and machine learning force fields

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Meeko: Molecule Parametrization and Software Interoperability for Docking and Beyond

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Fine-Tuning DiffDock-L for Allosteric Kinase Docking

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Validating Structural Predictions of Conjugated Macromolecules in Espaloma-Enabled Reproducible Workflows

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EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment

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Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions

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Machine Learning Approaches in Soft Matter Molecular Simulation and Materials Characterization: Challenges and Perspectives

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A Quadrupolar Fullerene Model System for Benchmarking Enhanced Sampling of Trapped Waters in Free Energy Calculations

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Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics

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Accounting for Heat Release in Small Volumes of Matter on the Example of the Growth of ZnO Microrods: Search for a Modeling Technique

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Advancements and Perspectives in Folate‐Based Anticancer Drugs: Bridging Quantum and Classical Mechanics in Folate Receptor Research

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Parameterization of General Organic Polymers within the Open Force Field Framework

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TGF-β inhibitor SB431542 suppresses SARS-CoV-2 replication through multistep inhibition

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Recent advances in machine learning and coarse-grained potentials for biomolecular simulations

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Scaling Graph Neural Networks to Large Proteins

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Druggable Ensembles of Aβ and Tau: Intrinsically Disordered Proteins Biophysics, Liquid–Liquid Phase Separation and Multiscale Modeling for Alzheimer’s

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