ArticleFrontiers in molecular biosciences2020
Recent Developments in Linear Interaction Energy Based Binding Free Energy Calculations.
Article in Frontiers in molecular biosciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed.
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- All-atom molecular dynamics simulation of Cyclophilin A in complex with Sanglifehrin A.PloS one · 2026Article
- Data-Efficient Equivariant NNPs Enable DFT-Accurate Simulations and Implicit Solvation Free Energies.The journal of physical chemistry. B · 2025Article
- Molecular dynamics simulations of proteins: an in-depth review of computational strategies, structural insights, and their role in medicinal chemistry and drug development.Biological cybernetics · 2025Review
- Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm.Journal of chemical theory and computation · 2025Article
- DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with Application to Bioactive Conformations.Journal of chemical information and modeling · 2025Article
- Ligand Reorganization for End-Point Binding Free Energy Calculations: Identifying Preferred Poses of Fentanyls in the μ Opioid Receptor.Journal of chemical theory and computation · 2025Article
- Structural bioinformatics for rational drug design.Research and practice in thrombosis and haemostasis · 2025Article
- Advances, opportunities, and challenges in methods for interrogating the structure activity relationships of natural products.Natural product reports · 2024Review
- Synthesis, Molecular Dynamics Simulation, andIranian journal of pharmaceutical research : IJPR · 2022Article
- Accurate Binding Free Energy Method from End-State MD Simulations.Journal of chemical information and modeling · 2022Article
- A Lead-Based Fragment Library Screening of the Glycosyltransferase WaaG fromPharmaceuticals (Basel, Switzerland) · 2022Article
- Assessment of host-guest molecular encapsulation of eugenol using β-cyclodextrin.Frontiers in chemistry · 2022Article
- Molecular Modeling Studies ofInternational journal of molecular sciences · 2021Article
- Analysis of Kojic Acid Derivatives as Competitive Inhibitors of Tyrosinase: A Molecular Modeling Approach.Molecules (Basel, Switzerland) · 2021Article
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3 authors.
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Abstract
The linear interaction energy (LIE) approach is an end-point method to compute binding affinities. As such it combines explicit conformational sampling (of the protein-bound and unbound-ligand states) with efficiency in calculating values for the protein-ligand binding free energy Δ
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