MESOSCALE MODELING OF BIOMOLECULES
In order to edit a supramolecular structure composed of multiple biopolymers with computer software, the polygon mesh model is the useful modeling object describing shape of molecules with a size of several nano maters. We may also expect the rigid body dynamics calculation can be applied using general-purpose 3D CG software. Here, our example of using Blender, a 3D CG animation software is demonstrated. Please note the illustrated motions are not determined experimentaly by biologist, but are predictions. They will be tools for understanding biological discussions. Blender is free software, and we are developing numbers of script file for Blender. Please download these scripts to modify and exchange the model, so that we might help biologist to construct biologically correct animations based on structural studies for proteins and biological macromoleculesby exchanging and improving Blender scripts.
MODELING FOR STRUCTURAL STUDIES OF ARTIFICIAL MUSCLES
The artificial muscle reported by Hokkaido University and Kansai University demonstrated a possible actuator material using microtubules and kinesin. Fluorescent molecules have been introduced into the microtubules to facilitate observation with an optical microscope. In order to construct a detailed 3D model a conforcal laser scanning microscope (CLSM) was used at a resolution approaching super resolution.
FILES
- blender script fitmtmap7.blend
The three-dimensional volume data are convert the iso-surface polygon mesh model by ImageJ software. Then, the cylinder objects are fitted into the volume using Blender. Two areas, a dense area and a surface area that represents the overall volume, were created and saved in STL format file.
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In Blender, the model represented by a cylinder or polygon can be used as a rigid body to simulate the movement when a force is applied by the physical calculation function. The action of kinesin molecule was introduced to the model of microtubules represented by the arrangement of cylinders, and the force to pull the microtubules was applied.
FILES
- blender script for a contractile element with two filaments mtpull10a.blend
FILES
- blender script kinosu14.blend
Research and development of protein-based actuators is still underway, and in the solution of various problems such as control of contraction and relaxation and stabilization of materials, it will be used as a tool to promote discussion of molecular structure improvement based on structure.
CONSTRUCTION OF SKELETAL MUSCLE FILAMENT MODEL
The muscle filaments that make up skeletal muscle are arranged in a hexagonal lattice. It is known that vertebrate muscle has a unique layout of thick and thin filaments compared to the other spices. On muscle contraction, the lattice spacing becomes wider according to the shorting of the muscle cell. This model was made to investigate the intermolecular interaction between actin and myosin of each filaments in the sarcomere model by reconstructing the structure of the filament lattice that accompanies lattice spacing change. The particle system facility in Blender was applied using low resolution polygon models of actin and myosin molecules. Basically the particle system in blender provide multiple child objects grow on a parent object, and we nested additional particle system objects nested to the children object, i.e, one is a particle model with leaves on the branches of the tree, and the other is a particle model of the trunk with multiple branches.
FILES
- blender scirpt skelathb.blend
There are ways to layout duplicated objects in Blender. For example, Group function allows us to register and reuse the parts that consist of multiple objects, we can build a similar model with the Gorup function. In addition, a python script can be used to copy or place multiple objects, or the objects created with particles can be converted into ordinary objects. Using script is also useful to change the attributes of multiple objects at once and animate them. We also tried to construct a much detailed sarcomere model using python script that is avalable upon request before release.
PREDICTION OF SMOOTH MUSCLE FILAMENT MODEL
Since smooth muscle does not have a sarcomere structure, its detailed structure would be experimentally explored in near future. In order to discuss various force generation mechanisms of biomolecules, we tried to predict a filament model of smooth muscle based on literature. A unit structure of contraction is composed of actin filaments from the textbook explanation. This unit structures will be linked together to form the filament network and the portion connecting filaments would becomes a dens body in the smooth muscle. The contraction of the whole network were possible by shortening of the unit structure.
FILES
- blender script smm19c.blend
Structural studies of smooth muscles are explained in various textbooks, mainly by pioneering reports by electron microscopes, but with the recent development of fluorescence microscopy, the visualization of muscle filaments in smooth muscle cells provides new insights. It is being obtained, and it is expected that the detailed structure will be revealed.
blender memorundom
particle method for dynamic motion
The particle system works for variety of subjects for different subjects to make an object model with duplicated child objects, this general-purpose functions are not always applicable for our purpose. It is often diffucult to create the desired model even when trying to proceed with the manual. So modifying the already created script is good strategy. For example, there is also an addon that makes it easy to create tree branches and leaves, so we may try that. In particular, the Rotation panel, we can specify the method of changing the orientation of the object to be generated, but since it shakes randomly, you will be searching for a good value for appearance.
adapting latest Blender 2.8
There is a big change in the latest version, blender2.8. The scripts here develped in blender 2.7 will work, but the new blender 2.8 will be easier for many people. We will moving to new version soon.
Miscellaneous
computational environment
- blender
- ver 2.79, 2019, windows10 64bit
- UCSF chimera
- ver 1.8 (build 38824), 2013, windows 64bit
- ImageJ (Fiji)
- ver 1.51n windows 64bit
- PC
- windows10 64bit, core-i7-3770S (3.10GHz) 32GB
Acknowledgements
References
- questions and comment are welcome to uenoyt(at)ni.aist.go.jp
- National Institute of Advanced Industrial Science and Technology Yutaka Ueno January 2021