Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

Cited by (1,010)

Items 1,001–1,010 of 1,010

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6. New scaffolds of natural origin as Integrase–LEDGF/p75 interaction inhibitors: Virtual screening and activity assays
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7. Scoring Functions for Protein–Ligand Interactions
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8. Systematic investigation of machine learning on limited data: A study on predicting protein-protein binding strength
   Zheng, Feifan, Jiang, Xin, Wen, Yuhao, Yang, Yan, Li, Minghui · 2024 · Computational and Structural Biotechnology Journal
9. Computational insights into the active structure of SGK1 and its implication for ligand design
   Akhoon, Bashir A., Gandhi, Neha S., Pandey, Rakesh · 2019 · Biochimie
10. Assessment of the Topology and Oligomerisation States of Coiled Coils Using Metadynamics with Conformational Restraints
    Notari, Evangelia, Wood, Christopher W., Michel, Julien · 2025 · Journal of Chemical Theory and Computation