Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Department of
Theoretical Chemistry
Top Illustration
Yaoquan Tu, Lektor
Division of Theoretical Chemistry and Biology,
School of Biotechnology,
Royal Institute of Techonolgy (KTH),
S-10691 Stockholm, Sweden
Email: yaoquan@kth.se
Tel: + 46 (0)8 5537 8417
News & Upcoming Courses & Events
o Upcoming course: Multiscale Modeling - BB2540
March 21, 2016 -
Location: RB15 Seminar Room, Roslagstullsbacken 15, Albanova University Center
We are focusing on developing and applying new models and calculation methods to the study of the structures, functions, and interactions of/in large molecules, in particular, bio-macromolecules.
The current research projects of this group include:
o Modeling of protein structures
The protein is one of the most important bio-macromolecules. Protein structures are essential for biological studies and structure-based drug design. Through applying and developing various modeling approaches, we aim to predict protein structures to be useful for structure-based drug design and biological studies.
o Modeling of protein-ligand interactions
The knowledge of protein-ligand interactions is essential for structure-based drug design and understanding of many biological processes. Through applying new modeling methods to the studies of protein-ligand interactions, we aim to elucidate the mechanism of protein-ligand interactions and explore new opportunities in drug design.
o Modeling of plant cell walls for the exploration of new bio-mimetic materials
The understanding of the structure, self-assembly, and other properties of plant cell walls is essential for exploring the cell walls for new bio-mimetic materials. This project aims to identify and characterize the key factors governing the structures of cellulose fibrils and cross-linking agents.
o Modeling of nucleation, stability and light-absorption of aerosol particles
Recent Publications (selection)
o Guanglin Kuang, Lijun Liang, Christian Brown, Qi Wang, Vincent Bulone, and Yaoquan Tu, "Insight into the adsorption profiles of the saprolegnia monoica chitin synthase MIT domain on POPA and POPC membranes by molecular dynamics simulation studies", Physical Chemistry Chemical Physics 00, 0000(2016)
o Guanglin Kuang, Vincent Bulone, and Yaoquan Tu, "Computational studies of the binding profile of phosphoinositide PtdIns(3,4,5)P3 with the pleckstrin homology domain of an oomycete cellulose synthase", Scientific Reports 6, 20555(2016).
o Jianxin Cheng, Xianqiang Sun, Weihua Li, Guixia Liu, Yaoquan Tu, and Yun Tang, "Molecular switches of the κ opioid receptor triggered by 6'-GNTI and 5'-GNTI", Scientific Reports 6, 18913(2016).
o Xu Wang, Xianqiang Sun, Guanglin Kuang, Hans Ågren, and Yaoquan Tu, "A theoretical study on the molecular determinants of the affibody protein ZAβ3 bound to an amyloid β peptide", Physical Chemistry Chemical Physics 17, 16886(2015).
o Xianqiang Sun, Jianxin Cheng, Xu Wang, Yun Tang, Hans Ågren, and Yaoquan Tu, "Residues remote from the binding pocket control the antagonist selectivity towards the corticotropin-releasing factor receptor-1", Scientific Reports 5, 8066(2015).
o Yan Wang, Jakob Wohlert, Malin Bergenstråhle-Wohlert, Joby Jose Kochumalayil, Lars A. Berglund, Yaoquan Tu, and Hans Ågren, "Molecular adhesion at clay nanocomposite interfaces depends on counterion hydration — molecular dynamics simulations of montmorillonite/xyloglucan", Biomacromolecules 16, 257(2015).