Molecular Docking, MM/GBSA, FEP/MD, and DFT/MM MD Studies on Predicting Binding Affinity of Carbonic Anhydrase II Inhibitors

Ryoma Shimizu; Yu Takano; Tôru Saitô

doi:10.1039/d5cp04452a

January 1, 2026Physical Chemistry Chemical Physics

Molecular Docking, MM/GBSA, FEP/MD, and DFT/MM MD Studies on Predicting Binding Affinity of Carbonic Anhydrase II Inhibitors

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Key Points

The central aim is to evaluate how modern computational techniques can predict the inhibitory potency of carbonic anhydrase II inhibitors.
Implemented molecular docking to assess ligand interactions with hCAII.
Utilized MM/GBSA to compute binding free energies.
Applied FEP/MD for enhanced sampling of binding states.
Conducted DFT/MM for detailed energy calculations.
Identified key interactions that influence binding affinity changes.
Demonstrated that computational predictions correlate with experimental data.
Confirmed the efficacy of combining multiple computational methods for reliable results.

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Implication

Investigation reveals computational tools predict binding affinity in carbonic anhydrase II inhibitors, suggesting effective methodological approaches.

Abstract

Human carbonic anhydrase II (hCAII) is one of the zinc-containing metalloenzymes that catalyzes various hydration reactions. We report an investigation of whether modern computational tools can predict inhibitory potency of...

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Shimizu et al. (2026) studied this question.

synapsesocial.com/papers/69be38906e48c4981c679159 https://doi.org/10.1039/d5cp04452a

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Molecular Docking, MM/GBSA, FEP/MD, and DFT/MM MD Studies on Predicting Binding Affinity of Carbonic Anhydrase II Inhibitors

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Molecular Docking, MM/GBSA, FEP/MD, and DFT/MM MD Studies on Predicting Binding Affinity of Carbonic Anhydrase II Inhibitors

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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