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Fast Estimation of Solvation Free Energies for Diverse Chemical Species
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Development and testing of a general amber force field
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The Amber biomolecular simulation programs
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Surveying implicit solvent models for estimating small molecule absolute hydration free energies
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General atomic and molecular electronic structure system
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The interpretation of protein structures: Estimation of static accessibility
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Environment and exposure to solvent of protein atoms. Lysozyme and insulin
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Computational evaluation of protein–small molecule binding
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A Universal Approach to Solvation Modeling
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Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents
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Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
inferredcites →https://doi.org/10.1021/ct800445xopenalex-snapshot
Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model
inferredcites →https://doi.org/10.1021/ct900587bopenalex-snapshot
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
inferredcites →https://doi.org/10.1021/j100058a043openalex-snapshot
Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
inferredcites →https://doi.org/10.1021/ja202972mopenalex-snapshot
Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
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Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the “Hydrophobic Wall” of Carbonic Anhydrase
inferredcites →https://doi.org/10.1021/jm070549+openalex-snapshot
Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry
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Solvation Model Based on Weighted Solvent Accessible Surface Area
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New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures
inferredcites →https://doi.org/10.1021/jp0764384openalex-snapshot
Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules
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The Importance of Excluded Solvent Volume Effects in Computing Hydration Free Energies
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A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview
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The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of Parametrization
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A General Treatment of Solvent Effects Based on Screened Coulomb Potentials
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Solvation free energies of amino acid side chain analogs for common molecular mechanics water models
inferredcites →https://doi.org/10.1073/pnas.84.10.3086openalex-snapshot
Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides.
inferredcites →https://doi.org/10.1073/pnas.96.18.9997openalex-snapshot
The maximal affinity of ligands
inferredcites →https://doi.org/10.1126/science.256.5054.213openalex-snapshot
An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation
inferredcites →https://doi.org/10.1146/annurev.bb.19.060190.001505openalex-snapshot
Electrostatic Interactions in Macromolecules: Theory and Applications
inferredcites →https://doi.org/10.2174/0929867043363929openalex-snapshot
Free Energy of Ligand Binding to Protein: Evaluation of the Contribution of Water Molecules by Computational Methods
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Distribution of Points on a Sphere with Application to Star Catalogs
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Comparative assessment of computational methods for the determination of solvation free energies in alcohol‐based molecules
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Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies
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Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas
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Design, synthesis and biological evaluation of renin inhibitors guided by simulated annealing of chemical potential simulations
inferred← citeshttps://doi.org/10.1016/j.bpj.2018.01.040openalex-snapshot
Hexahydrated Mg2+ Binding and Outer-Shell Dehydration on RNA Surface
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Molecular density functional theory for multiscale modeling of hydration free energy
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Toward high-throughput predictions of the hydration free energies of small organic molecules from first principles
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Structural insights into the inhibition of bacterial RecA by naphthalene polysulfonated compounds
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Hydration Free Energies of Multifunctional Nitroaromatic Compounds
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Sorption of Organic Cations to Phyllosilicate Clay Minerals: CEC-Normalization, Salt Dependency, and the Role of Electrostatic and Hydrophobic Effects
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Intermolecular Interactions and Aggregation of fac-Tris(2-phenylpyridinato-C2,N)iridium(III) in Nonpolar Solvents
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Field-SEA: A Model for Computing the Solvation Free Energies of Nonpolar, Polar, and Charged Solutes in Water
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High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory
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New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms
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Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effects
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Fragment-based design of small molecule PCSK9 inhibitors using simulated annealing of chemical potential simulations
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