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AmberTorchPB: A Unified Framework for PoissonBoltzmann-Based Reaction Field Energy Calculation via Tensor Computation
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BPS2026 – Methodological considerations for MM-PBSA calculations of binding affinities in highly charged protein-protein systems: A systematic study
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STK38/L promote tissue growth and cancer by inhibiting the Hippo pathway
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Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization
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DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and Validation
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End-to-End Modeling of Reaction Field Energy Using Data-Driven Geometric Graph Neural Networks
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Extending the MMPBSA method to membrane proteins: Addressing conformational changes upon ligand binding to P2Y12R
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Grid-Context Convolutional Model for Efficient Molecular Surface Construction from Point Clouds
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Isotropic Periodic Sum for Polarizable Gaussian Multipole Model
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Modeling Molecular Recognition with the Polarizable Gaussian Multipole Model
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