QQ客服 官方微博 反馈留言

浏览/检索结果: 共4条，第1-4条 帮助 已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 19, 页码: 12094-12106 作者:  Gan, Yanzhen[1];  Yue, Ling[2];  Guo, Xugeng[3];  Zhu, Chaoyuan[4];  Cao, Zexing[5] 收藏  |  浏览/下载：6/0  |  提交时间：2019/12/23 Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study 期刊论文 JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2016, 卷号: 15, 期号: 8 作者:  Zhang, Xin[1];  Zhao, Yuan[2];  Duan, Xinli[3];  Zhang, Hui N.[4];  Cao, Zexing[5] 收藏  |  浏览/下载：12/0  |  提交时间：2019/12/23 8-oxoguanine  oxidative DNA damage  QM/MM method  mechanism  molecular dynamics simulation   Combined QM(DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD) 期刊论文 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 卷号: 37, 期号: 13, 页码: 1163-1174 作者:  Zhang, Xin[1];  Zhao, Yuan[2];  Yan, Honggao[3];  Cao, Zexing[4];  Mo, Yirong[5] 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/23 molecular dynamics  combined QM/MM  DFT  cytosine  enzymatic catalysis   A Comprehensive Understanding of Enzymatic Catalysis by Hydroxynitrile Lyases with S Stereoselectivity from the alpha/beta-Hydrolase Superfamily: Revised Role of the Active-Site Lysine and Kinetic Behavior of Substrate Delivery and Sequential Pro 期刊论文 ACS CATALYSIS, 2016, 卷号: 6, 期号: 4, 页码: 2145-2157 作者:  Zhao, Yuan[1];  Chen, Nanhao[2];  Wang, Chaojie[3];  Cao, Zexing[4] 收藏  |  浏览/下载：6/0  |  提交时间：2019/12/23 hydroxynitrile lyases  alpha/beta-hydrolase superfamily  QM/MM MD  mechanism  biosynthesis  product release