Aravind Selvaram Thirunavukarasu1,2, Katarzyna Szleper3, Gamze Tanriver3

  • 1Laboratory of Biomolecular Interactions and Transport, Department of Gene Expression, Institute of Molecular Biology and Biotechnology, Faculty of Biology, Adam Mickiewicz University, 61-614 Poznań, Poland.

概括

水模型的选择显著影响了酶道的分子动力学模拟. TIP3P的水模型显示了更快的运输速度,这对于理解酶催化和药物相互作用至关重要.