ArticleThe journal of physical chemistry. B2025
An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Predicting Properties of Key Ingredients of Battery Solvents with Density Functional Theory and Adaptive Force Matching.Journal of chemical theory and computation · 2026Article
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2 authors.
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Abstract
Developing accurate force fields for biomolecules remains a significant challenge due to the subtle energetic differences between various conformational states. We present a novel force field model for polyalanine, ALAMP2_25, developed using adaptive force matching (AFM) with Møller-Plesset perturbation theory at the second order (MP2) as the reference method. By fitting smaller model compounds and transferring parameters to larger peptides, we overcome the limitations of traditional AFM approaches and enable the use of more accurate electronic structure methods. The ALAMP2_25 model incorporates a new correction scheme, Smooth Fourier Transform-based φ, ψ correction map (SFT-CMAP), which efficiently describes φ, ψ coupling with reduced overfitting. Our model demonstrates good agreement with experimental
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