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Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.Estimates of ligand-binding affinities supported by quantum mechanical methods.Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods.Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins.Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations.Conformational dependence of charges in protein simulations.On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.Ligand Affinities Estimated by Quantum Chemical Calculations.Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling.How accurate are continuum solvation models for drug-like molecules?Flap Dynamics in Aspartic Proteases: A Computational Perspective.QM/MM-PBSA method to estimate free energies for reactions in proteins.Ligand affinities predicted with the MM/PBSA method: dependence on the simulation method and the force field.Protein Influence on Electronic Spectra Modeled by Multipoles and PolarizabilitiesThe ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp modelsComparison of overlap-based models for approximating the exchange-repulsion energyAccuracy of typical approximations in classical models of intermolecular polarizationHow accurate can a force field become? A polarizable multipole model combined with fragment-wise quantum-mechanical calculationsCalculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effectsAccurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydrationCoupled-cluster interaction energies for 200-atom host-guest systemsBinding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM modelOn the Convergence of QM/MM EnergiesConformational Dependence of Isotropic PolarizabilitiesNonpolar Solvation Free Energies of Protein-Ligand ComplexesProton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy PerturbationsPrediction of SAMPL4 host-guest binding affinities using funnel metadynamicsFree-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies
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