Computational approaches for understanding and predicting the self-assembled peptide hydrogels |
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| Institution: | 1. Faculty of Arts and Science, Kyushu University, Fukuoka 819-0395, Japan;2. Department of Chemistry, Faculty of Science, Kyushu University, Fukuoka, 819-0395, Japan;1. Graduate School of Bio-Applications and Systems Engineering, Tokyo University of Agriculture and Technology, Tokyo, Japan;2. State Key Laboratory of Biochemical Engineering, Chinese Academy of Sciences, Institute of Process Engineering, Beijing, PR China;3. School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing, PR China;1. Division of Soft Matter, Graduate School of Life Science, Hokkaido University, Kita 10, Nishi 8, Kita-ku, Sapporo 060-0810, Japan;2. International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Japan;1. Universidad de Granada, Departamento de Física Aplicada, C. U. Fuentenueva, E-18071 Granada, Spain;2. Universidad de Granada, Departamento de Química Orgánica, Unidad de Excelencia Química Aplicada a Biomedicina y Medioambiente, C. U. Fuentenueva, E-18071 Granada, Spain;3. Instituto de Investigación Biosanitaria Ibs.GRANADA, Spain;1. State Key Laboratory of Heavy Oil Processing and Centre for Bioengineering and Biotechnology, College of Chemical Engineering, China University of Petroleum (East China), 66 Changjiang West Road, Qingdao 266580, China;2. State Key Laboratory of Biochemical Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;3. Center for Mesoscience, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;4. University of Chinese Academy of Sciences, Beijing 100049, China;1. State Key Laboratory of Biochemical Engineering Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China;2. Beijing National Laboratory for Molecular Sciences, CAS Key Lab of Colloid, Interface and Chemical Thermodynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;3. University of Chinese Academy of Sciences, Beijing 100049, China;4. DWI-Leibniz Institute for Interactive Materials, Aachen 52074, Germany;5. Institute of Technical and Macromolecular Chemistry, RWTH Aachen University, Aachen 52074, Germany |
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| Abstract: | Self-assembled peptide hydrogel is a promising biomaterial and has been widely applied in many fields. As a typical self-assembly material, peptide hydrogel exhibits properties different from traditional polymer hydrogel, and has unique features in molecular design, structural elements of hydrogel, and control strategies. With the desire to apply the principles of self-assembly to the design and prediction of peptide hydrogels, there has more and more emphasis on understanding the driving forces and microscopic behaviors involved in the self-assembly process. Computational methods have played an increasingly important role in recent research in helping to reveal the relationship between molecular chemical structure and self-assembly processes as well as assembled morphologies, thus determining the ability of supramolecular gelation. This review aims to summarize the application of computational tools to obtain a better fundamental understanding of the multi-scale structural details of self-assembled peptide hydrogels and to predict the gelation behavior of supramolecular nanofibers. It is expected that researchers will consider using these computational tools when investigating and designing novel peptide hydrogel materials. |
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| Keywords: | Peptide hydrogel Nanofiber Molecular simulation Intermolecular interaction Self-assembly |
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