【摘 要】
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In this research study,we develop a theoretical method for the integration of the AMBER force field parameters that are associated with the ten representati
【机 构】
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Key Laboratory of Theoretical and Computational Photochemistry,Ministry of Education,College of Chem
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In this research study,we develop a theoretical method for the integration of the AMBER force field parameters that are associated with the ten representative photo-induced copper nucleases.First,the ten nuclease compounds were grouped into three classes based on the same decisive ligands and similar ligand environments.The AMBER force field parameters around the central coppers were evaluated using the three-point method.Then,three sets of global values of the force field parameters for the three classes of compounds were respectively integrated out by taking into account the structural and ligand-environmental similarity in a same class.The global values were successfully applied in the molecular mechanics calculations and the molecular dynamics simulations for some nucleases.The influences of structural,electronic,and polarized factors on the global force field parameters were discussed for the three classes of compounds.
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