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Goulard Coderc de Lacam, Emma, Roux, Benoît, Chipot, Christophe (2024) Classifying Protein–Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of Chemical Information and Modeling, 64 (3) 1081-1091 doi:10.1021/acs.jcim.3c01586

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Reference TypeJournal (article/letter/editorial)
TitleClassifying Protein–Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches
JournalJournal of Chemical Information and Modeling
AuthorsGoulard Coderc de Lacam, EmmaAuthor
Roux, BenoîtAuthor
Chipot, ChristopheAuthor
Year2024 (February 12)Volume64
Issue3
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jcim.3c01586Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID17156764Long-form Identifiermindat:1:5:17156764:1
GUID0
Full ReferenceGoulard Coderc de Lacam, Emma, Roux, Benoît, Chipot, Christophe (2024) Classifying Protein–Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of Chemical Information and Modeling, 64 (3) 1081-1091 doi:10.1021/acs.jcim.3c01586
Plain TextGoulard Coderc de Lacam, Emma, Roux, Benoît, Chipot, Christophe (2024) Classifying Protein–Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of Chemical Information and Modeling, 64 (3) 1081-1091 doi:10.1021/acs.jcim.3c01586
In(2024, February) Journal of Chemical Information and Modeling Vol. 64 (3) American Chemical Society (ACS)

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Blazhynska, Marharyta, Goulard Coderc de Lacam, Emma, Chen, Haochuan, Roux, Benoît, Chipot, Christophe (2022) Hazardous Shortcuts in Standard Binding Free Energy Calculations. The Journal of Physical Chemistry Letters, 13 (27) 6250-6258 doi:10.1021/acs.jpclett.2c01490
Jiang, Wei, Chipot, Christophe, Roux, Benoît (2019) Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD. Journal of Chemical Information and Modeling, 59 (9) 3794-3802 doi:10.1021/acs.jcim.9b00362
Fu, Haohao, Chipot, Christophe, Shao, Xueguang, Cai, Wensheng (2023) Achieving Accurate Standard Protein–Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling. Journal of Chemical Information and Modeling, 63 (8) 2512-2519 doi:10.1021/acs.jcim.3c00487
Cournia, Zoe, Chipot, Christophe (2024) Applications of Free-Energy Calculations to Biomolecular Processes. A Collection. Journal of Chemical Information and Modeling, 64 (7) 2129-2131 doi:10.1021/acs.jcim.4c00349
Molani, Farzad, Webb, Simon, Cho, Art E. (2024) Correction to “Combining QM/MM Calculations with Classical Mining Minima to Predict Protein–Ligand Binding Free Energy”. Journal of Chemical Information and Modeling, 64 (3) 1105 doi:10.1021/acs.jcim.3c02002
Wee, JunJie, Wei, Guo-Wei (2024) Evaluation of AlphaFold 3’s Protein–Protein Complexes for Predicting Binding Free Energy Changes upon Mutation. Journal of Chemical Information and Modeling, 64 (16). doi:10.1021/acs.jcim.4c00976
Fu, Haohao, Chen, Haochuan, Cai, Wensheng, Shao, Xueguang, Chipot, Christophe (2021) BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations. Journal of Chemical Information and Modeling, 61 (5) 2116-2123 doi:10.1021/acs.jcim.1c00269
Bouvier, Benjamin (2024) Substituted Oligosaccharides as Protein Mimics: Deep Learning Free Energy Landscapes. Journal of Chemical Information and Modeling, 64 (7) 2195-2204 doi:10.1021/acs.jcim.3c00179
Luo, Ding, Liu, Dandan, Qu, Xiaoyang, Dong, Lina, Wang, Binju (2024) Enhancing Generalizability in Protein–Ligand Binding Affinity Prediction with Multimodal Contrastive Learning. Journal of Chemical Information and Modeling, 64 (6) 1892-1906 doi:10.1021/acs.jcim.3c01961
Liu, Ran, Liu, Xiang, Wu, Jie (2023) Persistent Path-Spectral (PPS) Based Machine Learning for Protein–Ligand Binding Affinity Prediction. Journal of Chemical Information and Modeling, 63 (3) 1066-1075 doi:10.1021/acs.jcim.2c01251
Fu, Haohao, Gumbart, James C., Chen, Haochuan, Shao, Xueguang, Cai, Wensheng, Chipot, Christophe (2018) BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. Journal of Chemical Information and Modeling, 58 (3) 556-560 doi:10.1021/acs.jcim.7b00695
 
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