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机译:通过QM / MM模型分析酶催化和未催化反应的分支酸突变酶
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK, BS8 ITS,University of Sheffield, Engineering Materials Department, Biomaterials and Tissue Engineering Group, Kroto Research Institute, Broad Lane,Sheffield, UK, S3 7HQ;
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK, BS8 ITS;
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK, BS8 ITS,Computational Simulation and Modelling Laboratory (CSML), Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai,Thailand, 50200;
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK, BS8 ITS,United Utilities, Thirlmere House, Lingley Mere, Lingley Green Avenue,Great Sankey, Warrington, UK WA5 3LP;
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK, BS8 ITS;
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK, BS8 ITS;
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK, BS8 ITS;
机译:结合酶反应的QM / MM模拟探索突变酶催化
机译:多个高级QM / MM反应路径证明了分支状突变中的过渡态稳定:势垒高度与过渡态稳定的相关性
机译:QM / MM分子模拟酸酸合成酶催化催化效应
机译:旨在精确建模的酶反应:所有电子量子化学分析与QM / MM计算合并核酸异位异质酶
机译:借助密度泛函理论向更现实的催化分子建模:结合QM / MM和从头算分子动力学方法。
机译:一项简单的未催化反应和酶催化反应中速率与驱动力之间关系的研究并将结果应用于化学渗透反应。
机译:酶催化中的差异过渡 - 状态稳定:酸酸盐异常反应中相互作用的量子化学分析及最佳催化田的预测