ArticleComputational and structural biotechnology journal2026
Stability-Driven Pose Prediction and Ligand Design via Contact Persistence Analysis from Molecular Dynamics Simulations.
Article in Computational and structural biotechnology journal, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Molecular dynamics simulations provide deep insights into protein-ligand interactions, but their high computational cost often limits their application in early-stage drug design. To address this issue, we developed a computational workflow that integrates classical docking, high-temperature molecular dynamics simulations at 400 K, and residue-level contact persistence analysis via the
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