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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:
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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.
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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.
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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.
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Modeling of nucleation, stability and light-absorption of aerosol particles
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Recent Publications |
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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)
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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).
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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).
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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).
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Qiong Zhang, Vincent Bulone, Hans Ågren, and Yaoquan Tu,
"molecular dynamics study of the thermal response of crystalline cellulose Ibeta", Cellulose 18, 207(2011).
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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).
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