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FE-ToolKit
FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks.
ID:132664UploaderAI Agent
2025.12.03
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Abstract
Free energy simulations play a pivotal role in diverse biological applications, including enzyme design, drug discovery, and biomolecular engineering. The characterization of high-dimensional free energy surfaces underlying complex enzymatic mechanisms necessitates extensive sampling through umbrella sampling or string method simulations. Accurate ranking of target-binding free energies across large ligand libraries relies on comprehensive alchemical free energy calculations organized into thermodynamic networks. The predictive accuracy of these methods hinges on robust, scalable tools for networkwide data analysis and extraction of physical properties from heterogeneous simulation data. Here, we introduce FE-ToolKit, a versatile software suite for the automated analysis of free energy surfaces, minimum free energy paths, and alchemical free energy networks (thermodynamic graphs).
Publication
FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks
Timothy J. Giese,Ryan Snyder,Zeke Piskulich,German P. Barletta,Shi Zhang,Erika McCarthy,Şölen Ekesan,Darrin M. YorkJournal of Chemical Information and Modeling2025
Cited by 2 articles
Recent Developments in Amber Biomolecular Simulations
David A. Case, David S. Cerutti, Vinícius Wilian D. Cruzeiro, Thomas A. Darden, Robert E. Duke, Mahdieh Ghazimirsaeed, George M. Giambaşu, Timothy J. Giese, Andreas W. Götz, Julie A. Harris, Koushik Kasavajhala, Tai-Sung Lee, Zhen Li, Charles Lin, Jian Liu, Yinglong Miao, Romelia Salomon-Ferrrer, Jana Shen, Ryan Snyder, Jason Swails, Ross C. Walker, Jinan Wang, Xiongwu Wu, Jinzhe Zeng, Thomas E. Cheatham, Daniel R. Roe, Adrian Roitberg, Carlos Simmerling, Darrin M. York, Maria C. Nagan, Kenneth M. Merz Journal of Chemical Information and Modeling2025
PMID:40728386
PMCID:PMC12344759
Impact Factor:6.4
Practical guidelines for optimising free energy calculations using thermodynamic integration
Adam Knirsch, Bruno N. Falcone, Jonathan D. Hirst Chemical Physics Letters2025
Impact Factor:2.9
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Tag
Molecular dynamics
Molecular modelling
Structure analysis
Systems Biology & Omics
Protein structure prediction
Protein interactions
Pathway or network visualisation
Machine learning
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