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The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths., , , and . PLoS Comput. Biol., (2017)Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations, , and . Journal of Chemical Theory and Computation, 10 (1): 282-288 (2014)PMID: 26579911.PELE:  Protein Energy Landscape Exploration. A Novel Monte Carlo Based Technique, , , and . Journal of Chemical Theory and Computation, 1 (6): 1304-1311 (2005)PMID: 26631674.Correlated Inter-Domain Motions in Adenylate Kinase., , , , , , , and . PLoS Comput. Biol., (2014)UEP: an open-source and fast classifier for predicting the impact of mutations in protein-protein complexes., , and . Bioinform., 37 (3): 334-341 (2021)Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures., , , , , and . J. Chem. Inf. Model., 62 (18): 4351-4360 (2022)Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks., , , , , , , , , and . CoRR, (2023)Visual Analysis of protein-ligand interactions., , , , and . Comput. Graph. Forum, 37 (3): 391-402 (2018)A New View of the Bacterial Cytosol Environment., , and . PLoS Comput. Biol., (2011)In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase - Cytochrome c., , and . PLoS Comput. Biol., (2013)