ArticleThe journal of physical chemistry. B2021
Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine Polypeptide.
Article in The journal of physical chemistry. B, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Predicting Properties of Cyclohexene with Electronic Structure Methods through Adaptive Force Matching.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map.The journal of physical chemistry. B · 2025Article
- Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling.Scientific reports · 2025Article
- Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force Matching.Journal of chemical theory and computation · 2024Article
- Water Potential from Adaptive Force Matching for Ice and Liquid with Revised Dispersion Predicts Supercooled Liquid Anomalies in Good Agreement with Two Independent Experimental Fits.The journal of physical chemistry. B · 2024Article
- Dipole Cooperativity and Polarization Frustration Determine the Secondary Structure Distribution of Short Alanine Peptides in Water.The journal of physical chemistry. B · 2023Article
- Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching.The journal of physical chemistry. A · 2022Article
- Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine.ACS physical chemistry Au · 2021Article
- A comparison of three DFT exchange-correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine.The Journal of chemical physics · 2021Article
- Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching.The Journal of chemical physics · 2021Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
A new force field has been created for simulating hydrated alanine polypeptides using the adaptive force matching (AFM) method. Only density functional theory calculations using the Perdew-Burke-Ernzerhof exchange-correlation functional and the D3 dispersion correction were used to fit the force field. The new force field, AFM2020, predicts NMR scalar coupling constants for hydrated homopolymeric alanine in better agreements with experimental data than several other models including those fitted directly to such data. For Ala
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