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Cell[CellGroupData[{
Cell["\<\
Reading from the Protein Data Base and Modeling Protein Folding\
\>", "Title"],

Cell["\<\
APAM 1601
Columbia University\
\>", "Subsubtitle"],

Cell[CellGroupData[{

Cell["Introduction", "Section"],

Cell[TextData[{
 "The protein data base is a part of the",
 ButtonBox[" worldwide protein data bank",
  BaseStyle->"Hyperlink",
  ButtonData:>{
    URL["http://www.wwpdb.org/"], None}],
 " whose mission is to maintaina single archive of the structural data for \
the large macromolecules found in living organisms. The",
 ButtonBox[" US protein databank",
  BaseStyle->"Hyperlink",
  ButtonData:>{
    URL["http://www.rcsb.org/pdb/Welcome.do"], None}],
 " was founded in 2000, and it has it's headquarters at Rutgers. The \
worldwide protein data bank was founded in 2003. The data are freely and \
publically available. Protein structure is derived from x-ray diffraction \
patterns and NMR measurements, and the structural data are supplied by \
scientists who make careful and systematic measurements of protein samples. \
The data bank has wonderful tools for visualizing the protein structures. "
}], "Text"],

Cell[TextData[{
 "The purpose of this notbook is to read the sequence of amino acids from the \
protein data bank. The amino acid sequence of a protein is contained in a \
FASTA file (pronounced \"Fast-Aye\") and this format was standardized in 1985 \
as a way to enable fast search algorthyms for proteins with similar \
structures. FASTA also refers to a ",
 ButtonBox["fast amino acid sequence matching algorithm",
  BaseStyle->"Hyperlink",
  ButtonData:>{
    URL["http://en.wikipedia.org/wiki/FASTA"], None}],
 ". "
}], "Text"],

Cell["\<\
To use this notebook, you need to download a FASTA sequence from a protein of \
your choice from the protein database. A good way to start is to click on the \
\"Search\" tab, and then select a biological category of interest. In this \
notebook, I have downloaded a FASTA sequence for the protein 1AB2, associated \
with human cancer. \
\>", "Text"],

Cell["\<\
The name of the FASTA file will be called \"fasta.txt\". You may have \
different filenames, and you will have to change the filename strings in this \
notebook in order to read the file.\
\>", "Text"],

Cell[BoxData[
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  RowBox[{"Off", "[", 
   RowBox[{"General", "::", "spell1"}], "]"}], ";"}]], "Input",
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Cell[CellGroupData[{

Cell["Reading the FASTA Sequence", "Section"],

Cell[TextData[{
 "In order to read a file, you must tell ",
 StyleBox["Mathematica",
  FontSlant->"Italic"],
 " where to find it. This is done with the ",
 StyleBox["SetDirectory[\[Ellipsis]]",
  FontWeight->"Bold"],
 " command. Below, the directory is set to the \"Desktop\" in my home \
directory. You may wish to set the directory path to another directory."
}], "Text"],

Cell[BoxData["$Path"], "Input",
 CellLabel->"In[119]:="],

Cell[BoxData[
 RowBox[{"SetDirectory", "[", "\"\<~/Desktop\>\"", "]"}]], "Input",
 CellLabel->"In[120]:="],

Cell[BoxData[
 RowBox[{"Directory", "[", "]"}]], "Input",
 CellLabel->"In[121]:="],

Cell[TextData[{
 "The ",
 StyleBox["FileNames[\[Ellipsis]]",
  FontWeight->"Bold"],
 " command is used to list files within the current working directory. The \
FASTA sequence is a plain text file with a \".txt\" extension."
}], "Text"],

Cell[BoxData[
 RowBox[{"FileNames", "[", "\"\<*.txt\>\"", "]"}]], "Input",
 CellLabel->"In[122]:="],

Cell[TextData[{
 "The data within a file can be read and stored within ",
 StyleBox["Mathematica",
  FontSlant->"Italic"],
 " as a list. Below, we read the text file, and returning the data as list of \
character strings."
}], "Text"],

Cell[BoxData[
 RowBox[{"fastaStrings", " ", "=", " ", 
  RowBox[{"ReadList", "[", 
   RowBox[{"\"\<fasta.txt\>\"", ",", " ", "String"}], "]"}]}]], "Input",
 CellLabel->"In[123]:="],

Cell["\<\
Notice, the identifier of the protein is listed, \"1AB2\". (1AB2 was measured \
with NMR at Rockefeller University in 1992.) The amino acid sequence is \
represented by the long list of characters after the phrase \"SEQUENCE\". \
This sequence is broken into multiple lines when it is long. Since the FASTA \
file structure is always the same, we can write a simple program that reads \
the file and returns two strings: the protein ID and the amino acid sequence.\
\
\>", "Text"],

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Structure views of 1AB2 from the protein data bank. The first is schematic or \
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Several common properties are listed in the file called amino acid \
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It will be convenient to have a \"lookup\" utility that can be used to find \
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The interaction potential represents the attraction or repulsion between \
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A protein is represented by a sequence of amino acids arranged on a \
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Giordano's textbook describes a protein-folding algorithm where single amino \
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Let's take an example, and try to move the 3rd amino acid along the protein.\
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Now, let's delete those moves that would break the covalent bonds to the \
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Only the ends of a \"straight\" protein chain are allowed to move according \
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