ArticleJournal of chemical theory and computation2015
Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling.
Article in Journal of chemical theory and computation, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- Unraveling Charging and Discharging Processes in Organic Radical-Based Electrodes: A Hierarchical Molecular and Quantum Mechanical Approach.ChemSusChem · 2026Article
- Molecular insights into the oil-in-water emulsification and demulsification of guanidino-based CORSC advances · 2026Article
- Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation.Journal of computational chemistry · 2025Article
- Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries.JACS Au · 2024Article
- What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?Journal of chemical theory and computation · 2023Article
- Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds.Physical chemistry chemical physics : PCCP · 2021Article
- Q-Force: Quantum Mechanically Augmented Molecular Force Fields.Journal of chemical theory and computation · 2021Article
- Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2.Journal of chemical information and modeling · 2020Article
- A fast and high-quality charge model for the next generation general AMBER force field.The Journal of chemical physics · 2020Article
- Accurate Diels-Alder Energies andInternational journal of molecular sciences · 2020Article
- Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor.The journal of physical chemistry. B · 2019Article
- Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields.MedChemComm · 2019Article
- Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding.Journal of chemical theory and computation · 2018Article
- Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization.The journal of physical chemistry. B · 2017Article
- LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.Nucleic acids research · 2017Article
- 1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations.The journal of physical chemistry. B · 2017Article
- Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.Journal of computational chemistry · 2017Article
- Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.Journal of computer-aided molecular design · 2016Article
- Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.Journal of computer-aided molecular design · 2016Article
- Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.The journal of physical chemistry. B · 2016Article
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Abstract
Partial atomic charges for neutral molecules from quantum mechanical calculations are typically scaled for use in molecular modeling of liquid-phase systems. Optimal scale factors of 1.14 for CM1A and 1.27 for CM5 charges were previously determined for minimizing errors in free energies of hydration. The adequacy of the 1.14*CM1A and 1.27*CM5 models are evaluated here in pure liquid simulations in combination with the OPLS-AA force field. For 22 organic liquids, the 1.14*CM1A and 1.27*CM5 models yield mean unsigned errors (MUEs) of ca. 1.40 kcal/mol for heats of vaporization. Not surprisingly, this reflects overpolarization with the scale factors derived for aqueous media. Prediction of pure liquid properties using CM5 charges is optimized using a scale factor of 1.14, which reduces the MUE for heats of vaporization to 0.89 kcal/mol. However, due to the impracticality of using different scale factors in different explicit-solvent condensed-phase simulations, a universal scale factor of 1.20 emerged for CM5 charges. This provides a balance between errors in computed pure liquid properties and free energies of hydration. Computation of free energies of hydration by the GB/SA method further found that 1.20 is equally suited for use in explicit or implicit treatments of aqueous solvation. With 1.20*CM5 charges, a variety of condensed-phase simulations can be pursued while maintaining average errors of 1.0 kcal/mol in key thermodynamic properties.
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