ArticleJournal of chemical theory and computation2014
Evaluation of CM5 Charges for Condensed-Phase Modeling.
Article in Journal of chemical theory and computation, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules.Journal of chemical theory and computation · 2025Article
- 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
- Accurate in silico predictions of modified RNA interactions to a prototypical RNA-binding protein with λ-dynamics.RNA (New York, N.Y.) · 2025Article
- Thermoresponsive ether-based electrolyte for wide temperature operating lithium metal batteries.Nature communications · 2025Article
- What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?Journal of chemical theory and computation · 2023Article
- Molecular Dynamics Investigation of Giant Clustering in Small-Molecule Solutions: The Case of Aqueous PEHA.The journal of physical chemistry. B · 2022Article
- L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human βLife (Basel, Switzerland) · 2022Article
- Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization.Journal of chemical information and modeling · 2022Article
- Quantum-based machine learning and AI models to generate force field parameters for drug-like small molecules.Frontiers in molecular biosciences · 2022Article
- 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
- QM/MM Calculations for the ClThe journal of physical chemistry. A · 2019Article
- Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization.The journal of physical chemistry. B · 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
- Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.The journal of physical chemistry. B · 2016Article
- Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.Journal of chemical theory and computation · 2016Article
- Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.Journal of computational chemistry · 2015Article
- Evaluation of CM5 Charges for Nonaqueous Condensed-Phase Modeling.Journal of chemical theory and computation · 2015Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gas-phase dipole moments and is applicable to all elements of the periodic table. Herein, the adequacy of scaled CM5 charges for use in modeling aqueous solutions has been evaluated by computing free energies of hydration (Δ
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.