Molecular Modeling of Vitamin B Complex Using Rapid Prototyping

1. Molecular Modeling of Vitamin B Complex Using Rapid Prototyping Advisors: Dr. Subha Kumpaty Dr. Vipin Paliwal Good Morning! My name is Deborah Cottrill and I am studying Electrical Engineering and Engineering Physics at the University of Wisconsin-Platteville. This summer I am doing research, with the help of my advisor Dr. Subha Kumpaty, funded by the Milwaukee School of Engineering and the National Science Foundation. My project, thermal analysis of the selective laser sintering process, is geared toward helping MSOE�s rapid prototyping center find better ways to operate this machine. Good Morning! My name is Deborah Cottrill and I am studying Electrical Engineering and Engineering Physics at the University of Wisconsin-Platteville. This summer I am doing research, with the help of my advisor Dr. Subha Kumpaty, funded by the Milwaukee School of Engineering and the National Science Foundation. My project, thermal analysis of the selective laser sintering process, is geared toward helping MSOE�s rapid prototyping center find better ways to operate this machine.

2. Objectives Researching B Complex Vitamins at MSOE�s Center for Biomolecular Modeling. Developing molecular models of B Complex Vitamins using rapid prototyping technology. Developing a curriculum module for teaching the role of B Complex Vitamins to advanced first year chemistry students in public high schools. Connecting chemistry, biology, engineering and manufacturing in a real project to excite students for careers in STEM fields The focus of my work is to find a method for operating the selective laser sintering machine that will create parts that have better surface finishes and better material properties. Right now, the farther along in the process parts start to look like the one on the left, this is called the orange peel effect, where they should all look like the one on the right with smooth edges. The focus of my work is to find a method for operating the selective laser sintering machine that will create parts that have better surface finishes and better material properties. Right now, the farther along in the process parts start to look like the one on the left, this is called the orange peel effect, where they should all look like the one on the right with smooth edges.

3. Thiamine(B1) Deficiency Beri-beri (dry/wet) Weight loss, Heart enlargement Muscle weakness, Fatigue Drooping (foot & wrists) Edema

4. Vitamin B Complex The focus of my work is to find a method for operating the selective laser sintering machine that will create parts that have better surface finishes and better material properties. Right now, the farther along in the process parts start to look like the one on the left, this is called the orange peel effect, where they should all look like the one on the right with smooth edges. The focus of my work is to find a method for operating the selective laser sintering machine that will create parts that have better surface finishes and better material properties. Right now, the farther along in the process parts start to look like the one on the left, this is called the orange peel effect, where they should all look like the one on the right with smooth edges.

5. History of Vitamin B1

6. Thiamine (Vitamin B1)

7. Z-Corp 3D Printing (Rapid Prototyping Technology) a premium 3D Printer with the capability of printing in full-color uses parts directly or infiltrates them to serve a wide range of modeling needs accepts solid models in STL, PLY, VRML (WRL) and SFX file formats as input To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed. To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed.

8. With the various problems I encountered I only got valuable data from the first two tests preformed, but each of the tests were consistent with one another. For the exact temperatures on the right I went through the data and averaged the temperatures before a part was sintered and during sintering, to get an average difference for each layer. Since the before and during temperatures were fairly consistent I averaged all the passes and got a difference, or gradient from that for different laser powers. Since I had so many data points the graphs helped me to find where the data points were that I needed to analyze, and the general trend of the build. You can see form this graph where the part was being sintered, and how the laser power was raised for each part. This is 8W, 12W, and 20W. Each dip is where the roller smoothes the part bed. With the various problems I encountered I only got valuable data from the first two tests preformed, but each of the tests were consistent with one another. For the exact temperatures on the right I went through the data and averaged the temperatures before a part was sintered and during sintering, to get an average difference for each layer. Since the before and during temperatures were fairly consistent I averaged all the passes and got a difference, or gradient from that for different laser powers. Since I had so many data points the graphs helped me to find where the data points were that I needed to analyze, and the general trend of the build. You can see form this graph where the part was being sintered, and how the laser power was raised for each part. This is 8W, 12W, and 20W. Each dip is where the roller smoothes the part bed.

10. Role of Thiamine: Krebs Cycle To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed. To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed.

11. Thiamine derivative TPP (a major biologically active form of B1) Thiamine Pyro Phosphate (TPP)- hydroxyl group in thiamine replaced with diphosphate ester TPP is a necessary coenzyme in two conversion processes/steps in carbohydrate metabolism (Oxidative decarboxylation) To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed. To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed.

12. Thiamine derivative TPP in Krebs Cycle TPP is a necessary coenzyme in two conversion processes (essential aid to the functioning of important enzymes) i. pyruvate to acetyl CoA Enzyme: pyruvate dehydogenase complex) ii. a-ketoglutarate to succinyl CoA Enzyme: a-ketoglutarate dehydrogenase complex To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed. To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed.

13. Pyruvate enters the citric acid cycle as acetyl CoA

14. Other roles/uses of thiamine or TPP TPP is a coenzyme for transketolase in another body process called pentose pathway Thiamine- prescribed for making mosquito repellant sprays Avoid neurological disorders by making sure enough quantities of thiamine is in your body To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed. To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed.

15. Siblings of thiamine: Vitamin B Complex Riboflavin (B2) gets rid of skin disorders Niacin (B3) helps you avoid 3 Ds- diarrhea, dermatitis, dimensia (rids body of toxins) Pyridoxine (B6) helps in amino acid metabolism, avoids neuropathy, helps form healthy red blood cells Folic acid (B9) is important for pregnant women to take so as to avoid birth defects in infants, important for mental and emotional health (proper brain function) Cobalamin (B12) is essential for maintaining healthy nerve cells and aids in the production of DNA and RNA; works closely with B9 to regulate red blood cell formation and iron functioning To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed. To explain my work fully, first I will explain exactly what Selective laser sintering is and how it works. SLS is one of many forms of Solid Freeform Fabrication, where objects are made in an additive process. Parts are built layer by layer with a polyamide nylon powder. For each layer the roller pushes just the right amount of powder over the part bed (point), and afterward a carbon dioxide laser sinters/fuses the powder just enough to harden it in place. Each time the roller is pushed across the part bed the powder bed rises the same amount that the part bed lowers so that the surface is always level, after the powder has been pushed over the part bed.

16. Family Album: Models of B Complex (all water soluble)

17. Vitamin B-2Riboflavin (C17H20O6N4)

18. Vitamin B-6Pyridoxine (C8H10O6NP)

19. Vitamin B-9Folic Acid (C19H19O6N7)

20. Vitamin B-12Cyano cobalamin (C54H101O17N17PCo)

21. Conclusions I experienced rapid prototyping technology, Jmol, and Rasmol which I can introduce to students in chemistry and biology. I developed a script for a screenplay or theatrical production which students can use to make a movie or can perform live to better understand Vitamin B1. I experienced a real environment of engineering and science so that high school students in my classroom can be excited about an engineering/science undergraduate program as I further develop follow-up activities with the help of my RET advisor. From these results we can start building a procedure to setup the SLS machine when making PA parts to obtain better surface finishes, and make this process more cost effective. I also hope I have sparked enough interest for this research to continue, and for these thoughts to be extended to other materials found in the SLS process such as metals, somos (a rubber like material), or the glass filled PA. And although this research has far more work to be done to put this plan into action, I feel this study has helped take this plan one huge step forward. From these results we can start building a procedure to setup the SLS machine when making PA parts to obtain better surface finishes, and make this process more cost effective. I also hope I have sparked enough interest for this research to continue, and for these thoughts to be extended to other materials found in the SLS process such as metals, somos (a rubber like material), or the glass filled PA. And although this research has far more work to be done to put this plan into action, I feel this study has helped take this plan one huge step forward.

22. Acknowledgments Advisors Dr. Kumpaty and Dr. Paliwal National Science Foundation Center for Biomolecular Modeling: Dr. Tim Herman, Jonathan Howard, Mark Hoelzer Ann Bloor, Maria Soto, other RET participants My family

23. For More InformationContact Me Atafoster@wmsd.net