Mechanical response and deformation mechanics of Type IV pili investigated using steered coarse-grained molecular dynamics simulation |
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| Institution: | 1. School of Water Conservancy and Environmental Engineering, Zhengzhou University, Zhengzhou 450001, China;2. Department of Modern Mechanics, University of Science and Technology of China, Hefei 230026, China;3. School of Life Sciences, Zhengzhou University, Zhengzhou 450001, China;1. Department of Sport, Health and Exercise Science, University of Hull, UK;2. Faculty of Health Sciences, University of Sydney, Australia;3. Research Institute for Sport and Exercise Sciences, Liverpool John Moores University, UK;1. Institute of Environmental Engineering, ETH Zurich, Zurich, Switzerland;2. Institute for Biomedical Engineering, University and ETH Zurich, Zurich, Switzerland;1. Radboud University Medical Center, Radboud Institute for Health Sciences, Nijmegen, The Netherlands;2. Department of Orthopedic Surgery, State University of New York, Upstate Medical University, Syracuse, NY, USA;3. University of Twente, Laboratory for Biomechanical Engineering, Faculty of Engineering Technology, Enschede, The Netherlands;1. Department of Rehabilitation Medicine, VU University Medical Center, Amsterdam Movement Sciences, The Netherlands;2. Brain Center Rudolf Magnus and Center of Excellence for Rehabilitation Medicine, University Medical Center, De Hoogstraat Rehabilitation, Utrecht, The Netherlands;3. Department of Rehabilitation, Academic Medical Center, University of Amsterdam, Amsterdam Movement Sciences, The Netherlands;1. University of North Carolina at Charlotte, Department of Kinesiology, 9201 University City Blvd, Belk Building 229, Charlotte, NC 28223, United States;2. Virginia Commonwealth University, School of Medicine,1201 East Marshall St., Richmond, VA, 23298, United States |
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| Abstract: | Type IV pili are long filamentous structures on the surface of bacteria, which can be rapidly assembled or disassembled with pilin subunits by molecular motors. They can generate force during retraction and are involved in many bacterial functions. Steered molecular dynamics simulations with coarse-grained MARTINI models are carried out to investigate the mechanical behaviors of pili under tension. Our study is the first to report a Young's modulus of 0.80 ± 0.07 GPa and a spring constant of 1294.6 ± 116.5 kJ mol?1 nm?2 for pilus. Our results show the mechanical responses of pili are different from those described by the worm-like chain model and the van der Waal's interactions play a critical role in the mechanical responses. Moreover, the effects of pulling rates and virtual spring constants of pilus on Young's modulus are studied and two distinct morphological stages with the conformational changes appear during the extension of pilus are observed. This work provide insight into the mechanics and the deformation mechanism of pilus assembly. |
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| Keywords: | Mechanical response Steered molecular dynamics Type IV pilus Coarse-grained model |
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