AIMC Topic: Bacteriophage T4

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A Hybrid OPES-eABF Framework for Efficient Exploration and Data-Driven Collective Variable Discovery in Complex Free-Energy Landscapes.

Journal of chemical information and modeling
Molecular dynamics (MD) simulations are powerful tools for studying biomolecular systems, but they are fundamentally limited by accessible time scales, making the study of rare events such as protein folding or ligand unbinding computationally challe...