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Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization
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Refinement of Atomic Polarizabilities for a Polarizable Gaussian Multipole Force Field with Simultaneous Considerations of Both Molecular Polarizability Tensors and In-Solution Electrostatic Potentials
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Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations
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Extending the MMPBSA method to membrane proteins: Addressing conformational changes upon ligand binding to P2Y12R
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Modeling Molecular Recognition with the Polarizable Gaussian Multipole Model
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Role of artificial intelligence in revolutionizing drug discovery
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PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents
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Assessment of Amino Acid Electrostatic Parametrizations of the Polarizable Gaussian Multipole Model
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End-to-end reaction field energy modeling via deep learning based voxel-to-voxel transform
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Many-body effects in machine-learned molecular surface predictions
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