 Good afternoon my name is Bob Gottwos and I'm a faculty member in the NCSSM residential and in the NCSSM online programs. I teach three very specialized courses in both of those programs. The first one is computational chemistry, the second one is computational biology, and the third one is computational medicinal chemistry. And I hope you're detecting a theme in all three of those courses, all three of those begin with the word computational. I am a computational scientist and what that means is I use computers and mathematics to study interesting problems in some area of science, whether it be chemistry, biology, or in the design of new drugs. My three courses are all research types of courses and what that means is they are not standard high school courses. What we do in my courses is I present you with a scientific problem. We learn how to use some sort of computing tool. Oftentimes almost always a research grade computing tool and then you use that tool to solve that interesting and challenging problem. What that means in my three courses is that you oftentimes will get results that don't necessarily look like a right answer. You are doing real science. You're collecting data, you're analyzing data, and you're trying to interpret what that data means. We think we are the only high school in the country that offers courses in computational chemistry, computational biology, and in medicinal chemistry at the high school level. So if you are ready to accept the greater challenge, these are three good courses for you to consider taking. Hope to see you online. So let's show you a little bit about the kinds of things you're going to be doing in the computational courses. Let's start with computational chemistry. In computational chemistry we're interested in using computing and mathematics to understand the structure, properties, and behavior molecules. So I'm going to go ahead and build a molecule here. There's a carbon atom. I'm going to put a double bonded oxygen on it and I'm going to clean this thing up and that's going to add the hydrogens. This is a molecule called formaldehyde. So that's what we're going to do there. We're going to symmetrize the molecules so you would learn what that means. We'll go to the next window and you'll see here a couple computational engines like Gamers and Gaussian and Mopac. You would learn what all these tools are and which one you would use. You also see some descriptions here like ab initio and DFT and semi empirical and you would certainly learn what all of those words mean. If I go to the next window you would learn about all the different types of calculations that we can do on these molecules, optimizations, vibrational frequencies, molecular orbital calculations, and the like. You'd also learn about all the mathematics that we do to make these calculations and why one would be chosen over another. I've already gone ahead and done. I did a molecular orbitals calculation on this particular molecule and that's already been calculated. So here's what the output screen would look like. You get a whole bunch of data that you need to make sense of and you would learn the significance of all of this notation here. I'm going to go ahead and click on an electrostatic potential here. It's going to calculate for me a pretty picture and you see reds and blues and greens and yellows and while those are pretty colors they also have some chemical significance. Likewise if I click here you'll see some different colors. There's a big cloud of red. There's some clouds of reds and blues and in Comchem you would learn what all of these things are. So that's what we do in computational chemistry. In computational biology what we're looking at is genetic and genomic data. So here's a set of data of raw data and this is data that comes from breeding mice. We'll spend a lot of time talking about mice and what we're looking at here is we're looking at the blood pressure of mice and you see a blood pressure there. You see my mice are mostly all male. There's about 250 or so mice in this particular study and what you now see here for data is some genetic, genomic data. So there's a genotype, an AB genotype, an AA genotype. So we look at what all this data means and then what we're going to do is we're going to use some statistical tools. In this case we're going to use a program called R to do some analyses of this particular data. So you see the code up here in the top left hand corner. You would learn how to use this code. You would learn how to write some of this code down here. This is the console window that shows you what's happening when the program is running. You get some information here about the data that's in this particular data set and you have some graphics down there. So we see a histogram of a gene called SREBF1A. You see a genetic map for this particular data. So you would learn how to take all this data and be able to run some analyses of it. Here's what's called a main scan plot of blood pressure and what you see on the x-axis are all the chromosomes that a mice have. It only has 19 chromosomes and you see this big peak here on chromosome number four and that shows you that chromosome number four has something to do with blood pressure and we'll spend some time investigating that chromosome a little bit more closely. In medicinal chemistry what we're doing is we're going to be using a variety of tools and one of them is going to be molecular virtual docker. So what we're going to be doing there is we're going to be looking at things like some proteins. I'm downloading a protein called 1HVR. This is the protein in your body that has something to do with the spread of the AIDS virus in the body. You see a pretty complicated looking picture there. That's a protein and so you learn lots about protein structure here. We can look at what's called a secondary structure. So you learn what all of these curly red things and flat blue things. This is a secondary structure and a protein and what you notice here one of the reasons that drugs work is because they interact with proteins. You see a big empty space there and that's probably a space where we can insert a drug so I'm going to put a cavity in there and so what we're looking to do here is to be able to design a drug that fits that particular cavity. We've already done that for this particular problem. So in this case we have three possible drugs CSO67A, CSO67B and XK2 and I'm going to render these these are called ligands which is another name for a drug. I'm going to render these in a little bit different way so we can see them. I'm going to go ahead and turn the protein off here and you can see the two of the ligands up here. I'm going to turn them off because the one we're interested in is the XK2 and if I blow that up a little bit you'll see that that that drug fits that cavity very nicely and again if I turn the protein back on you can see how and let me turn the cavity off you'll see how that drug fills that space very nicely. So you would learn how to do use very advanced tools such as Mellegro to analyze the structure and behavior of drug molecules and how they interact with things like protein.