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Optimized Parallelization of Boundary Integral Poisson-Boltzmann Solvers
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Accurate, robust, and reliable calculations of Poisson–Boltzmann binding energies
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Cyclically parallelized treecode for fast computations of electrostatic interactions on molecular surfaces
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Parallel higher-order boundary integral electrostatics computation on molecular surfaces with curved triangulation
inferredcites →https://doi.org/10.1016/j.jcp.2013.03.056openalex-extracted
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Comparison of Calculation and Experiment Implicates Significant Electrostatic Contributions to the Binding Stability of Barnase and Barstar
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TABI-PB 2.0: An Improved Version of the Treecode-Accelerated Boundary Integral Poisson-Boltzmann Solver
inferredcites →https://doi.org/10.1021/ar010030mopenalex-extracted
Free Energy Simulations Come of Age: Protein−Ligand Recognition
inferredcites →https://doi.org/10.1021/ct700001xopenalex-extracted
Improved Boundary Element Methods for Poisson−Boltzmann Electrostatic Potential and Force Calculations
inferredcites →https://doi.org/10.1038/324446a0openalex-extracted
A hierarchical O(N log N) force-calculation algorithm
inferredcites →https://doi.org/10.1038/s41467-021-23036-9openalex-extracted
A SARS-CoV-2 antibody curbs viral nucleocapsid protein-induced complement hyperactivation
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Treatment of charge singularities in implicit solvent models
inferredcites →https://doi.org/10.1063/1674-0068/cjcp2109150openalex-extracted
MLIMC: Machine learning-based implicit-solvent Monte Carlo
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Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms
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A GPU-Accelerated Barycentric Lagrange Treecode
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High-Resolution Crystal Structure of an Engineered Human β 2 -Adrenergic G Protein–Coupled Receptor
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Crystal Structure of the Heterodimeric CLOCK:BMAL1 Transcriptional Activator Complex
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Serodominant SARS-CoV-2 Nucleocapsid Peptides Map to Unstructured Protein Regions
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GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
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Poster reception---N-Body simulation on GPUs
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APBSmem: A Graphical Interface for Electrostatic Calculations at the Membrane
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Structural basis of RNA recognition by the SARS-CoV-2 nucleocapsid phosphoprotein
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A boundary integral Poisson-Boltzmann solvers package for solvated bimolecular simulations
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Computing electrostatic binding energy with the TABI Poisson–Boltzmann solver
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