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Tema: animation Molecular

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    Apr 2002

    Animation Molecular

    Molecular animation and scientific representation
    by Monica Zoppe

    animation Molecular-1.jpg

    If we all are alive, it's because we have unnumbered nano-machines that worque inside our cells; these machines, through an unbelievable networque of reactions, make us breathe, walk, think, eat and all other things told and untold. At the nanoscopic level (where the unit of measurement is one billionth of a meter, 10-9), most life forms, including plants and bacteria, are similar and beautiful. That is, if you could see them. Scientists devolve their worque to understand how all this happens, and have gathered enough information to start putting together a complex picture. Actually, a motion picture would be better...

    Blender in Biology?
    When we thinque of a biological lab, most of us imagine scientists in a lab-coat, pipetting and mixing a number of mysterious substances, possibly with some smoke around. While this is not unreal (except the smoke), modern biology alos heavily counts on the elaboration of data extracted in the classical laboratory. This is how scientists have built databases of 3D coordinates of many (>50 thousand) of the small objects at worque in the cells, a database which is available for use by everyone. We have decided to use Blender for manipulating these data, with the aim of showing the molecules, their activities, their physical and chemical properties and the environment in which they operate. Because not everything is known of the list above, we alos use the Blender Game Engine as a tool for research. At the moment BioBlender is a collection of scripts, tool and procedures built on Blender 2.48a. We alos use the experimental versión SuperTexture Node and the recorder developed by Ash (Osobna Stranka). The project is by no means concluded, and we will be happy to consider ideas, improvements and suggestions from the very collaborative Blender community, to which we are grateful for the great help we have already received. This article is an introduction to our work, and will guide you through the microscopic world of cells explaining some of the steps we have made towards the construction of BioBlender.

    Cellular landscape
    Cells, the fundamental unit of life, contain a full microscopic world. A good idea of the relations that take place within cells can be obtained by 'exploding' a typical cell about 10 million times, to a size with which we are familiar (see Table). If we look at a medium size cell of about 10 mm size, and we compare it to a village or to a lake, not very big but very deep, all internal components can be re-sized accordingly, and we see that the nucleus, where all DNA is stored, can occupy up to half the volume of a cell and is the major internal object. Objects of this size (including the Endoplasmic reticulum, the Golgi apparatus, mitochondria, chloroplasts and some other structures) can be seen with microscopic techniques that allow us to visualize their shape and (sometimes) their dynamic activity.
    It is important to note that, in contrast with the human- size world with which we are familiar, the entire volume is occupied, such that it might be easier to imagine a water body rather than one filled with air. Furthermore, we have to notice that gravity is irrelevant at this size (the mass of objects is too small to be significantly affected by the Earth gravity field), and that movements of cellular components is mostly driven by thermal agitation. The boundary of the cell, as well as the walls delimiting internal volumes, is made of membrane, a software, flexible and (relatively) thin double-layer that mediates transport of material and information between in and out. This is an extremely important structure that deserves more detailed description, and which we have modelled with a complex system of particles, fields, and dynamic textures. Fig. 1. Surface.

    animation Molecular-2.jpg

    Going deeper and smaller, we meet nucleic acids: DNA and RNA. Everyone is familiar with the double helix of DNA, but few people realize that in relative size, if the diameter of the helix is 2 cm (a very thik rope or hi tension cable), its length is 20.000 km, about half the Earth's circumference. DNA is packed in a very efficient organization that allows access to it both for retrieving information and for replicating it every time a cell divides. This organization is accomplished thanks to the involvement of proteins, the major players of cellular life, and the most immediate subjects of our animation efforts. From this overview, it should be clear that we can observe cellular life at many different levels of focus, spanning 4 or 5 orders of magnitude. However, if we can easily recognize the size of familiar sights (a valley or mountain, a building, a tree or an insect), there are no immediate references for attributing dimensions to objects that we have never seen before, such as ribosomes and actin (Fig. 2. Actin and Ribosome).

    animation Molecular-3.jpg

    One of the tasks we face, is to provide the observers with clues indicating the scale of the objects in the scene.

    Because proteins are the major characters of cellular life, and indeed are a major subject of scientific studies, we developed first a system to import them into Blender. It is necessary to describe some details of their general structure to understand how they are built (in nature and in Blender) and how they can move. Proteins are constructed as a linear sequence of amino acids, which are small assemblies of atoms that share some features that allow them to be linked directionally one after the other. There are 20 different types of amino acids, distinguished by their lateral parts (Side Chain), each composed of a specific number and connection of atoms. The linkable parts, equal for all amino acids, form the Main Chain. Each protein contains from a few hundred to a few thousand amino acids, and despite being a linear sequence, each one, immediately after being built, folds in space to acquire a 3D structure which is remarkably stable, although flexible. The structure of proteins can be determined experimentally, and is stored in the Protein Data Banque ( as a .pdb file, which contains information about the sequence of the molecules, the details of experimental procedures to obtain the structure, and the list of all atoms of the protein with their XYZ coordinates. Using this information and including the chemistry of amino acids (how atoms are connected), it is possible to build in the 3D environment the complete structure of any protein.

    While X-ray crystallography results in determination of the position of all atoms with good resolution, for a single conformation, other types of techniques such as Nuclear Magnetic Resonance can yield a collection of coordinates, corresponding to a number of positions that the protein can assume. To obtain motion, all we have to do is find the path that every atom follows to go from one conformation to another, taquíng into account alos the limitations and constraints imposed by chemistry and physics. We describe next our worque to produce such molecular motion.

    PDB importer and animator
    Starting from our previous worque in Maya, we wrote a program to read .pdb files and build the molecule in Blender. The .pdb file of interest is fetched and read line by line. Atoms are identified for their nature (Carbon, Oxygen, Nitrogen etc.), their position (X,Y Z) and the amino acid to which they belong. This information is elaborated using a library that stores atomic connections for all amino acids. Through the interface, shown in Fig. 4. PDB Animator, the user can select the .pdb file, the atoms to be imported (main chain only, main and side chains, or all atoms including hydrogens), the kind of object to be built (empties, spheres, metaballs), how many conformations and in which order to import them (the .pdb file has no specific order) and the transition time between different conformations. Note that in the .pdb file every conformation is called MODEL.

    Atoms are instanced to spheres, the chemical bonds are built as rigid body joints, (or bones for IK animation) and a keyframe is assigned to every conformation in the list. The spheres corresponding to different atoms are sized according to the atomic Van der Waals radius and have a texture for visualization and a spherical collision radius (bounding box) for evaluation of motion in the Game Engine.

    animation Molecular-4.jpg

    Once all models of interest are imported, Blender will have an IPO curve for every atom (as a consequence of having keyframes), that interpolates directly between positions at subsequent conformations. However, these will not consider the joints (that maintain fixed distance between connected atoms) nor collisions. To obtain a trajectory that includes both these features, it is necessary to play the scene with the Game Engine. The scene alos contains a recorder that registers the position of atoms during the game and inserts a key frame to the atomic IPOs for every frame. At this point the motion is set for re-playing without further calculations; we can retrieve the position of all atoms at intermediate frames (as new .pdb files) and use them to evaluate the quality of the structure in physical and chemical terms, using specialized programs, such as VMD or SwissPDB viewer.

    Calmodulin (CaM, Fig. 5) is a small protein (148 amino acids, about 2.300 atoms, including hydrogens) that transmits the signals arriving to the cell in the form of free Calcium ions, and delivers information to other proteins, thus activating processes such as smooth muscle contraction (useful for breathing, food processing and blood circulation) or ring contraction at the cell división. The protein is arranged spatially in two domains connected by a flexible linker.

    animation Molecular-5.jpg

    In the absence of Calcium, CaM is believed to stand around idling by itself. When a signal arrives, 4 calcium ions bind to specific spots in the two heads of Calmodulin and determine a major conformational change, exposing some amino acids with more lipophilic properties, which simply means that in the new form, CaM will attach itself to other molecules, thus transmitting the signal to these so-called effector proteins.

    Many studies have revealed the conformation of CaM in the empty and Ca-bound form. We have used this protein as a the first model for the PDB Animator.

    Rendering chemistry and physics
    The actual aspect of objects beyond the resolution limits of our sight, is something that does not exist. Nevertheless, it is possible to represent the space occupied by the atoms of the molecule, and to attribute to its surface visual properties to indicate some of its behavioral features. At nanometer scale, concepts such as color, brilliance, roughness, opacity and so on have no meaning; instead we face properties such as pH (acidity, or proton concentration), electric potential, hydropathy, oxidizing or reducing power and others. Among the most relevant properties that affect molecular behavior are the Electric Potential (EP) and the Molecular Lipophilic Potential (MLP) that indicate the tendency of a surface to attract or repel other charged molecules, and the affinity or repulsiveness for water, respectively. In an effort to display the behaviors associated with EP and MLP of the molecules, we have performed some steps that permit to import values in Blender, as schematized in Fig. 6.

    animation Molecular-6.jpg

    The visualization of the forces generated by electric charges, and exerted to the surrounding medium (water, which is dipolar itself, some ions and eventually other proteins), has been solved using a particle system, with sparks going from the surface out for positive values, and being attracted to the surface for negatives. The MLP is seen as a property of the surface: smooth reflective material for lipophilic and rough, more dull for hydrophilic.

    Worque in progress
    Our worque has more than one scope: protein motion is still a major subject of studies in molecular biology: if Blender can be used to provide an appróximate solution, while avoiding extreme calculations, this might develop as a research instrument with important uses by biologists, chemists and other scientists. Alos other cellular components (DNA, RNA, sugars chains, small molecules, etc.) can be modelled and animated using similar principles; the power of images for explaining (and understanding) can be exploited in schools of all levels, from primary to postgraduate, and can alos be useful for exploring new hypotheses during theoretical elaboration; the possibility of observing complex scenes with many components at different scales, can enable a deeper understanding of cell behavior; the availability of different images from inner life can be inspirational to artists, whose worque and insights are important for artists themselves, scientists and alos everyone else; finally, not least, the developments we are adding to Blender might be interesting alos for other Blender users, who can use them for whichever creation they can thinque about.

    Needless to say, as soon as our scripts will be presentable and reasonably stable, we will deposit them for download (now we distribute on request), and will record a tutorial to explain the use. We are grateful to the Regione Toscana, Italy, for a major funding that made this worque possible. The Scientific Visualization Unit ( is composed of:

    • Raluca Andrei (Molecular Biology PhD student, Scuola Normale Superiore)
    • Marco Callieri (Informatics researcher at ISTI - CNR)
    • Ilaria Carlone (Biologist at IFC - CNR)
    • Claudía Caudai (Mathematician IFC - CNR)
    • Stefano Cianchetta (3D Graphic at IFC - CNR)
    • Tiziana Loni (3D Graphic artist at BBS)
    • Yuri Porozov (BioInformatics researcher at IFC - CNR)
    • Maria Francesca Zini (Chemist and Programmer at IFC - CNR)
    • Monica Zoppé (Biologist at IFC- CNR)

    Figure 1.

    The surface of the cell is seen as a series of mobile hills, covered with different groups of proteins, saccharide chains and lipids. The primary pattern was developed (in Maya) with a system of 5 different kinds of particles (10.000 in total), to which various per particle dynamic features were attributed. The system, which alos included some boundary conditions and random turbulence origins, was played for 500 frames, recorded and rendered giving to the particles blobby (metaball) features and colors as grey scale. This rendered animation was used as texture source in the nodes of Blender, using the Blender SuperTextureNode ( action=show&id=862). The image shows a screenshot of the final compositing pass.

    Figure 2.
    Example of some cellular components: Actin, on the left, is a medium size protein, composed of 375 amino acids, very important for cell (and organism) motility. Much of the protein component of animal muscle is actin. Ribosomes, right, are complex machines made up of over 30 proteins and 3 RNA components, and are made of two parts. They are the factory where proteins are constructed by linking amino acids in series, as instructed by the nucleic acid mRNA. The mass of the ribosome is about 1000 times the mass of one actin molecule. The Images are from the Molecule of the Month in the PDB website, by David S. Goodsell.

    Figure 3. Amino acids

    Figure 4. PDB Animator

    A screenshot of the PDB Animator and of a detail of a protein in 'working mode', where atoms are all drawn as spheres of different colors, and the surface is not calculated.

    Figure 5. Calmodulin

    The atomic structure and rendering of two different conformations of Calmodulin. On the top we see all atoms, colored by atom identity (Carbon, Nitrogen Oxygen and Hydrogen). We use this kind of visualization to worque on motion and to study the molecular structural properties.

    On the left CaM is Calcium-free, and on the right, Calcium- bound. Structural changes are not very large, yet the surface properties undergo a major transition; notice the shiny spots, that indicate protein activation: this is where it will make contact with other downstream effector proteins, thus effectively transducing the signal within the cell. The rendered images are shown with green and yellow colors to indicate polarity of the electric field, but during animation the colors are not necessary, because the particles travel towards or out from the protein surface.

    Figure 6. Protein rendering flow.

    After motion is calculated with the Game Engine, each frame is stored as a .pdb file, sent for checking by chemical and physical programs, and reimported bak in Blender for rendering. The .pdb file is converted to .pqr, through a program that associates the appropriate values of partial charges to every atom, according to its properties as inferred from the .pdb information and to libraries that store values determined experimentally. This step is performed once for all conformations attributed to a molecule (i.e., the electric values associated to each atom do not change with its position). This file is sent to the molecular program VMD, and the module APBS electrostatics is executed. This module solves the Poisson-Boltzmann equation on a discrete domain represented by a grid which extends around the molecular surface. The molecule surface mesh is saved as a VRML file and the EP, calculated in each cell of the regular grid, is saved in a simple ASCII file (EP.dx). At the same time, another program is used to calculate and map the Molecular Lipophilic Potential, which stores data in MLP.dx file.

    These data files are used with a home made program (SciVis grid mapper) to map values from the grid to the surface, and are then stored in a new .obj file that can be easily read by Blender: EP values assigned to vértices are stored as U values, while LMP is stored in v field. Once the Potential data have been read inside blender and mapped on the surface, they are transformed in grey scale textures which are used for setting the grades of specularity and the frequency of bump (for MLP) and for generating the particles that indicate EP.

    by Monica Zoppe

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