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: tu@theochem.kth.se
Tel: + 46 (0)8 5537 8417
News & Upcoming Courses & Events
o Upcoming course: Computational Chemistry - BB2300
October 25 - Novemver 30, 2011
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
o Li Gao, Yaoquan Tu, Pia Wegman, Sten Wingren, and Leif A. Eriksson, "A mechanistic hypothesis for the cytochrome P450-catalyzed cis-trans isomerization of 4-hydroxytamoxifen - an unusual redox reaction", Journal of Chemical Information and Modeling 51, 2293(2011)
o Qiong Zhang, Harry Brumer, Hans Ågren, and Yaoquan Tu, "The adsorption of xyloglucan on cellulose: Effects of explicit water and side chain variation", Carbohydrate Research 346, 2595(2011).
o Thomas Hede, Xin Li, Caroline Leck, Yaoquan Tu, and Hans Ågren, "Model HULIS compounds in nanoaerosol clusters - investigations of surface tension and aggregate formation using molecular dynamics simulations", Atmospheric Chemistry and Physics 11, 6549(2011).
o Liming He, Yunxia Zhu, Meng Zhang, and Yaoquan Tu, "A new relativistic Hartree-Fock calculation scheme and its application to the evaluation of fine-structure intervals for nd (n=3~40) series of sodium", Journal of Physics B 44, 225007(2011).
o Qiong Zhang, Vincent Bulone, Hans Ågren, and Yaoquan Tu, "molecular dynamics study of the thermal response of crystalline cellulose Ibeta", Cellulose 18, 207(2011).
o Xin Li, Thomas Hede, Yaoquan Tu, Caroline Leck, and Hans Ågren, "Glycine in aerosol water droplets: A critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations", Atmospheric Chemistry and Physics 11, 519(2011).