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Conformational Free Energy Modeling of Druglike Molecules by Metadynamics in the WHIM Space.

, , , and . J. Chem. Inf. Model., 52 (3): 804-813 (2012)

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Conformational Free Energy Modeling of Druglike Molecules by Metadynamics in the WHIM Space., , , and . J. Chem. Inf. Model., 52 (3): 804-813 (2012)Acceleration of Mean Square Distance Calculations with Floating Close Structure in Metadynamics Simulations., , , and . CoRR, (2018)Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d., and . R J., 14 (3): 46-58 (December 2022)Deep learning in systems medicine., , , , , , , , , and 4 other author(s). Briefings Bioinform., 22 (2): 1543-1559 (2021)Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics., and . Comput. Phys. Commun., (2016)Modelling of carbohydrate-aromatic interactions: ab initio energetics and force field performance., , , , , , and . J. Comput. Aided Mol. Des., 19 (12): 887-901 (2005)Property Map Collective Variable as a Useful Tool for a Force Field Correction., , , , , , and . J. Chem. Inf. Model., 62 (3): 567-576 (2022)A framework to assess the quality and impact of bioinformatics training across ELIXIR., , , , , , , , , and 20 other author(s). PLoS Comput. Biol., (2020)