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Efficient Computation of the Total Solvation Energy of Small Molecules via the R6 Generalized Born Model
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures
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AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high‐resolution modeling
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The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area
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Surveying implicit solvent models for estimating small molecule absolute hydration free energies
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SAMPL2 and continuum modeling
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Recent advances in the development and application of implicit solvent models in biomolecule simulations
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Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”
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Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?
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Reducing the Secondary Structure Bias in the Generalized Born Model via R6 Effective Radii
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Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
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Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
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Semianalytical treatment of solvation for molecular mechanics and dynamics
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Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry
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Continuum Solvent Modeling of Nonpolar Solvation: Improvement by Separating Surface Area Dependent Cavity and Dispersion Contributions
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GBr 6 : A Parameterization-Free, Accurate, Analytical Generalized Born Method
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Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules
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The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of Parametrization
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Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium
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Deficiency of the Coulomb-field approximation in the generalized Born model: An improved formula for Born radii evaluation
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Analytical electrostatics for biomolecules: Beyond the generalized Born approximation
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Analysis of integral expressions for effective Born radii
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Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms
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Modeling aqueous solvation with semi-explicit assembly
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A Simplex Method for Function Minimization
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The Many Roles of Computation in Drug Discovery
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Calculation of Protein-Ligand Binding Affinities
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Generalized Born Models of Macromolecular Solvation Effects
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Grid-Based Surface Generalized Born Model for Calculation of Electrostatic Binding Free Energies
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