MD Simulation of DD-Transpeptidase (PBP) protein of P. aeruginosa (with mutations recorded in 2018) and Penicillin (PEN) ligand molecule

A mutated sequence of DD-transpeptidase/PBP2 protein (recorded in 2018) associated with P. aeruginosa is modeled and docked with a molecule of Penicillin. The data from subsequent Molecular Dynamics simulation is presented. The data from the Molecular Modelling and Docking Simulations can be found here: Roy, A. (2025). Docking of several proteins associated with strains of Pseudomonas aeruginosa with various antibiotic molecules [Data set]. Zenodo. https://doi.org/10.5281/zenodo.15383903本数据集针对2018年记录的、与铜绿假单胞菌（Pseudomonas aeruginosa，简称P. aeruginosa）相关的DD-转肽酶/PBP2（DD-transpeptidase/PBP2）蛋白突变序列完成结构建模，并将其与青霉素（Penicillin）分子开展分子对接；后续分子动力学模拟（Molecular Dynamics simulation）所产生的相关数据亦收录于本数据集中。 本分子建模与对接模拟（Molecular Modelling and Docking Simulations）相关数据集可通过以下途径获取： Roy, A. (2025). 铜绿假单胞菌菌株相关多种蛋白与各类抗生素分子的分子对接研究 [数据集]. Zenodo. https://doi.org/10.5281/zenodo.15383904