期刊
CHIMIA
卷 65, 期 9, 页码 667-671出版社
SWISS CHEMICAL SOC
DOI: 10.2533/chimia.2011.667
关键词
Anti-cancer; DNA repair; Excited states; First-principles molecular dynamics; Force matching; GPCR; Gramicidin; Nonadiabatic dynamics; Prion; QM/MM simulations; Solar cells; Time-dependent density functional theory
资金
- Swiss NSF, NCCR MUST [200020-130082, 200020-116374]
- COST action [CM0702]
The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these methods to larger systems, longer time scales and increased accuracies. Their versatility is illustrated with a diverse range of applications, ranging from the determination of the gas phase structure of the cyclic decapeptide gramicidin S, to the study of G protein coupled receptors, the interaction of transition metal based anti-cancer agents with protein targets, the mechanism of action of DNA repair enzymes, the role of metal ions in neurodegenerative diseases and the computational design of dye-sensitized solar cells. Many of these projects are done in collaboration with experimental groups from the Institute of Chemical Sciences and Engineering (ISIC) at the EPFL.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据