Graduate students, Faculty and Staff may be issued free MUSC Network Accounts with a basic configuration. The BCR is a RESEARCH application as is the Statistical Analysis System (SAS). In order have access to the research application server you MUST specifically request an upgrade to the standard account.
The MUSC Ethernet is the physical network which connection links various Local Area networks to the INTERNET. The Ethernet is a fast transmission network allowing rapid communication between computers on and off campus.
Here's a link to OCIO-IS's synopsis of Off-Campusaccess. PPP (point to point protocol) and VPN (virtual personal network) are a graphic user interface (GUI) capable formats which can give home users for MAC and PCs access almost all MUSC computing resources. Here is the OCIO-IS PPP page. Here is the OCIO-IS VPN page.
PPP and VPN offer fairly convenient Web Browser access to BCR software
Most PC and MAC computers can access BCR resources via command-line and GUI-based connections using secureshell (SSH) software.
A 3.8GHz 2 dualcore CPU IBMxSeries 336 computer acts as the main BCR host computer. This machine is erg3.musc.edu.
A typical connection from command line would be:
ssh -X netid@erg3.musc.edu All the BCR software runs on each of these machines and each machine will accept remote logins from anywhere on campus.
There is a MAC lab with 27 MAC PowerPCs machines and a DOS lab with 19 Dell PC. All labs are connected to the MUSC Ethernet. Here's a link to a map of the Computer lab locations.
An IBM DS300 disk array with up to 1.5TB capacity is attached. This personal directory space also known as "homeroom" may be mapped to individual PCs and MACS throughout campus for convenient access.
What follows is a brief summary, for a complete listing of the BCR software check HERE
Here is a collection of Web introductions to freely available bioinformatics databases, software and services. WEB_BASED BIOINFORMATICS.
Sequence analysis Software
Genetics Computer Group (GCG)
version 10.3: a comprehensive suite of programs for analysis of both protein
and nucleic acid sequences including a variety of input/output routines
for graphical representation of results. All search and analysis work is performed on sequences brought onto our
local NFS UNIX disc drives for analysis. GCG programs can operate only on
sequences formatted specifically to be read by the GCG programs. The GenBank
(nucleic acid sequences), NBRF protein and nucleic acid databases have been
formatted in the GCG mode and can be readily accessed by the GCG programs.
Version 10.3 of GCG, has an OSF/Motifs Xwindows Graphic User Interface (GUI).
The GCG suite is initialized by typing "setgcg" hitting return and then
typing "gcg" and hitting return again.
The GUI (you have to be running an X-windows server!) in version 11.2 is
initialized by typing "seqlab" for large screens and "seqlab -small" for regular screens. The seqlab
interface presents in one format menus for all gcg programs and
graphics. GCG's own web-based interface
to the program suite is called SEQWEB.
SEQWEB does not yet have all the GCG programs that are available from SeqLab or the command line.
EMBOSS program suite. version 2.6.0.
EMBOSS is a completely GCG independent collection of sequence analysis programs begun as the Extended GCG (EGCG) program suite
a few years ago. The EMBOSS has most of the old programs and a number of new ones as well.Check
here for how to modify your .cshrc file ot allow access to the EMBOSS programs.EMBOSS is also interfaced via the
W2H page EMBOSS/W2H interface.
GCGFigure. Developed by GCG this MAC program converts GCG figure format files into pictfiles.
BLAST: a client SEARCH software specifically for the analysis of protein and
nucleic acid databases, which resides on a remote server (over the Internet
at Bethesda MD). The software is extremely fast. All searches are performed
at the remote site. Except for network I/O and the storage of results, there
is no SGI overhead for these programs. There is a MAC version of this client
software which returns results directly to the MAC. This latter software
is known as HYPERBLAST. It has been rapidly distributed through the local
MAC community. Copies may be made from a set kept on reserve in the BCR/LRC,
fourth floor of the library. A RETRIEVE service is available from the NCBI.
This BLAST-associated service allows retrieval of files directly from the
NCBI archives. Retrieve operations are e-mail only and therefore much slower
than the BLAST searches. SEARCH/RETRIEVE functions may be made from the
BCR WINDOWS workstation only by e-mail submissions.
ENTREZ, an NCBI software employing some of the same technology as
the BLAST server. ENTREZ is NCBI's Life Sciences Search Engine.
Global database portal
See also An overview of free Bioinformatics resources.
MACAW, an NCBI multiple alignment 'tool'. The program is free and installed on the BCR MS WINDOWS workstation as
well as on the MACs in the MAC lab.
DNAStrider, version 1.2. This MAC program is installed for classroom use on several
computers in the MAC lab. The program offers a number of basic DNA analysis
capabilites including mapping, some graphics and editing capacity. Here's
a sample page.
GeneRunner, version 3.0 an MS WINDOWS-based software for oligonucleotide probe design and analysis. Available only on the BCR workstation.
SIGNALSCAN, an SGI-based software for screening nucleotide sequences for eukaryotic transcription signals.
Internet EXPLORER/NETSCAPE: are WWW browser client software for DOS, MAC and UNIX platforms which can function in WWW cyberspace. Most of the world's genetic and protein sequence databases are available via these superb clients. Current WWW browsers support the use of "forms" which allow customized interaction with the remote computer including filling out complex orders and e-mail. Please note that "LYNX" is a text only WWW-browser for use with modems from home or for fast WWW navigation.
VERSA-TERM-PRO, a commercial MAC terminal emulation software which is graphics- capable. This is the preferred MAC terminal for GCG. Hardcopy capable. Cost about
$200 per copy. Site licenses are not available, however, numerous copies
exist on campus for you to try out.
eXodus/eXceedare the CCIT supported X-server software for MACs and WINDOWS respectively
which support 'windowed' text and GRAPHICS access to X-capable machine such
as the SGI. eXodus costs several hundred dollars per copy. The BCR will
maintain about 5 copies of eXodus for MACS and two for WINDOWS. This is the recommended software for all
BCR users. There are about 10 copies in the MAC lab of eXodus; about eight
copies of eXceed are installed in the WINDOWS lab. Exceed users may elect to purchase an
additional product which makes the PC meet what are called "open GL" standards
for X. This will aloow BCR SYBYL users to view continuous CPK surfaces rather
than dot surfaces.
Molecular Modeling Software
SYBYL version 7.1, a superbly capable molecular graphics package. SYBYL can
be operated only through X-capable terminals including MACs and PCs or the
SGI workstations. SYBYL is a very complex software package: however there
are a number of on-line tutorials which you can work through to get a feel
for how SYBYL works. Manuals and tutorial information are now ON-LINE. Under the help menu
select "start browser" then select "start bookshelf". Therre is a nice index and a search engine for
the bookshelf. Only the NMR TRIAD sections are not included in the ON-LINE Bookshelf for SYBYL 7.1.
You initialize the package by typing "setsybyl" hitting return, and then typing
" trigo sybyl7.0"
MUSC has licenses for the following SYBYL modules in addition to SYBYL
Basic: Biopolymer, NMR Triad, Diana, Dyana, MOLCAD, MM394, Dynamics, LEAPFROG, UNITY, DISCO,
PROTABLE, QSAR, GASP, Matchmaker, Composer, GeneFold, FlexX, Concord, CombiLibMaker, C-Score, Flexidock and VolSurf.
We have a license for hydrophobic interactions (HINT) software as well as several QCPE programs
including DGEOM, Connolly and ZINDO.
HYPERCHEM version 4.5, HYPERCHEM can build as well as simply view any structure. An excellent introductory package for molecular modeling.
Alchemy 2000 is an MS WINDOWS based molecular modelling software available only on the BCR workstation.
NANOVISION, an ACS software for viewing molecules on a MAC. Extensive color editing
is available, however, NANOVISION cannot build anything or energy minimize anything. Useful for slide preparations.
Available on the NORTH TOWER MACs.
RASMOL. This is a freeware program for viewing molecules. Considering the price
its a remarkable program, Versions run in WINDOWS, MAC and UNIX operating systems. There is a modified program which has
been produced by UC Berkeley which displays several files at once. There is also a Web Browser plugin based on RASMOL which is called CHIME.
The BCR Webpage uses a CHIME insert. Here a link to the CHIME home page.
CSC Chem Office Pro.
This suite of three programs is available only on the
BCR Dell. ChemDraw, Chem3D and ChemFinder offer
2D drawing,,
3D viewing, and
limited modeling and chemical database searching respectively.
All of the following databases are available locally in different formats and in most cases there are remote servers which allow retrieval via INTERNET. The software suites which we have at MUSC are only capable of using the local copies of these databases. Basically, this means that PIR software only works on its own databases, Sybyl can get to Brookhaven etc. The version number for each of these databases appears when you execute the commands setgcg followed by gcg.
GENBANK: a bimonthly (6x per year) full database release of nucleic acid sequences plus weekly updates of GCG searchable GenBank are available to MUSC BCR users. GENBANK is on a single disk drive on our UNIX server and is formatted only for GCG software. The GENBANK releases now include the non-redundant nucleic acid sequences of the EMBL gene sequence databases. Genbank here at MUSC is updated weekly!
UniProt (PIR,Genpept(translated GenBank and Swissprot combined) is a protein sequence database from EMBL. It is formated for the GCG software suite.
Protein Data Bank. This database contains the atomic coordinates of nucleic acid and protein structures. Transparent access to all publically released structure may be obtained from RCSB PDB, OR via the ENTREZ structure server at ENTREZ STRUCTURE
The Eukaryotic Transcription Factor Recognition Sites Database (tfsites)developed by David Ghosh may be used by the GCG program FINDPATTERNS in the following manner:
SGI/IRIX(UNIX) "findpatterns -data=GenMoreData:tfsites.dat"
PROSITE Dictionary of Protein sites and Patterns developed by Amos Bairoch is available for use by the GCG program MOTIFS.
In addition to the above databases, several others are available for searching via Internet.
Whenever possible, documentation for using programs and databases will be available "on-line" and/or on the fourth floor of the Library adjacent to the BCR cubicle. Be sure to check the BCR Website the these URLs
The BCR at absolutely no charge to you, provides you with:
The BCR can aid you in answering the following kinds of questions. (See below for answers)
And much, Much More......
A. Getting Started
1. Getting an account and password for use of the (your account will transfer to the SGI, later).
Obtain an application form from the reference desk or systems office in the Library. With your supervisor's consent, fill out the form and return it.
2. Where can I use the BCR?
See the Hardware section
3. How do I login?
Covered in the orientation: Basically you enter your user name and your password. You must have these matters taken care of prior to attempting to use the BCR. For online help with each command type man followed by a space and then the command eg:
man mkdir
The manual page for mkdir will appear on screen.
4. Some simple things:
*At the command prompt type. Note the ":" is NOT part of the command!
mkdir directoryname: creates a new directory with the indicated name
rmdir directoryname: removes the indicated directory
cd ..: changes from the current directory up one path level; thats c,d,space,dot,dot.
cd :changes to the user's root directory;that's c,d,space.
up: moves up one directory
down directoryname: moves down to the indicated directory
rm filename: removes the file indicated by ,<filename>
ls: the SGI equivalent of the DIR command. ls 'lists' the files in your SGI account.
ls -a : lists all files including the "." dot files
ls -l: lists all files in long format which includes the protection for each file.
ls -cp: lists all files but places a "/" after all directory names.
pwd: lists the current working directory.
man -k keyword: searches for online help relevant to the keyword.
vi: starts the notorious UNIX editor VI. ":" then "q" exits.
pico: starts another UNIX editor.
who: same as for also try "who am i" and" w"
pine: starts the UNIX mail system.
more: similar to the "TYPE" command except it advances page at a time. Entering "q" will stop the scrolling of long files.
cat: displays the contents of a file without stopping at page breaks.Equivlent to "TYPE" command.
logout: ends your current session.
exit : ends your current session
**On the UNIX the GCG command line arguments are separated by space, then dash " -" eg.
pileup -batch -figure=my.tree -outfile=my.msf
**NOTE as well that the SGI line uses lower case characters! Also aliases are not allowed by the IRIX (UNIX) operating system.
On the SGI the command would be:
stringsearch
5. HELP SCREENS:
For help with
B. More advanced stuff
-mkdir /home/fuddep/project1 : This allows you to organize your directory in meaningful ways eg according to project name etc.
-cd /home/fuddep/project1/: selects a subdirectory.
-cd ..: moves up one level in the directory tree.
-ftp:envokes Internet file transfer protocol; very, very fast!
-telnet: allows remote machine login (for account holders or anonymous users). and SGI.
*The latter two commands require that software exist on both machines ie the client and the server (or other remote server).
D. Send your questions/problems to:
Dr. Starr Hazard
Director, Biomolecular Computing Resource
Rm 320 Clinical Sciences Building
Phone (2-0715,AUDIX)
e-Mail:
UTILITIES for the BCR
Sequence Analysis
The first problem will be getting a sequence into the computer. A quick method is to use the GCG program called SEQED. To use SEQED to create and edit a sequence datafile type:
SEQED filename.ext
This will launch SEQED. The text cursor will be placed at the top of the screen ready to enter a series of comments or annotations for the sequence you will be entering. Type control-d to exit the comment editor. The cursor will then be moved to position one of the sequence buffer. Type your sequence in, symbol by symbol. When you have finished, type control-d again. The cursor will move to a new line with a '*' prompt. At this point type 'EXIT' to save the file under the name you entered as filename.ext above. Files created this way in a GCG format may be 'interchanged' to other formats through use of the 'TO..' commands (see GENHELP) eg:
TOPIR filename.ext
Converts 'filename.ext' into a PIR format.
Files created by other sequence analysis programs may be entered into the GCG format
by the 'FROM...' commands (see GENHELP) eg:
FROMPIR filename.txt
Reads a file written in PIR format and creates an output file with a GCG format.
GCG also supports a number of sequencing gel readers (see GENHELP) for the supported devices.
Under the GENHELP screen you will see the individual on-line help screens for each GCG program. These on-line help screens provide some very useful information such as:
examples: Tips for syntax and proper use.
related programs: input and output series, graphics programs
command line: summaries which show ways to customize GCG.
GCG programs provide the user with a 'toolkit' of routines which are set up to work in functional groups (Type Genmanual or examine the GCG User's Guide on reserve in the library) to provide a particular analysis. In general, the protocol is intended to be: sequence acquisition, analysis and graphics. For example FOLD, an RNA analysis routine and SQUIGGLES, a graphics routine, form a functional unit to present a structural map of an RNA sequence. FOLD accepts GCG formatted sequences for analysis while SQUIGGLES is designed specifically to accept as input, the output file of the FOLD program and to produce a suitable graphic of the RNA folds for the RNA sequence in question.
Graphics Output in GCG:
There are four basic commands:
In each case typing the above command gives you first a device menu and then a choice for output device [ (*TERM*) for terminal is the default]. It is at this point that the user may elect to enter a filename where the graphics output is to be stored. This file may then be downloaded via KERMIT or FTP and then printed on your local device such as an HP plotter or a laserwriter.
Selective searches in GCG:
Suppose you want to limit how many sequences you wish to do FASTA on or STRINGSearch etc. The following information may be useful.
Category Logical Name Short name
Suppose you want to do STRINGSearch on plants. When prompted for a database to search, you would respond with
Plant:* or Pl:* or gb_pl:hem* etc to search a subset (ie all files beginning with 'hem') of the entire sequence file.
Version 10.3 of GCG has its own BLAST interface. Type "netblast" and follow the prompts. Its likely you will want to use the "-batch" option to allow you to perform other tasks while the GCG NETBLAST search is performed in background.
MOLECULAR MODELING
SYBYL is the name of the molecular graphics and modeling software which we have installed for all MUSC users . You may start SYBYL from any terminal or PC where you can get the '%' prompt. You need to type a "setsybyl" then "trigo sybyl7.0" to launch the program. Here's the basic startup page when the SYBYL GUI starts.
The entire SYBYL software manual suite, including many tutorials, is maintained on-line. From a SYBYL session examine the help pull-down menu and start the UNIX web-browser. Then select "start the sybyl bookshelf". Select from the listing. SYBYL can be run from a command line and help for many commands may be reached by typing '?'.You then are shown a menu. All of these help screens are amplified in print and held in large Sybyl ring binders at the 4th floor Library BCR workstation
The SYBYL software is best run via an X-Windows compatible software such as eXodus. Perhaps the first thing you should do in the SYBYL world is to create a database. This database will be the place where your molecules are stored. Here's how to create a database. Go to your sub-sub-directory and at the 'SYBYL>' prompt type
"DATABASE CREATE"
Hit return and follow the prompts. If you do not include an extension, SYBYL will add ".MDB" as the extension for you. You must use this extension at later time when you open the database.You will be asked for a name for the database and then for mode of opening. At each of these prompts you may respond with a '?' and the SYBYL software will respond with a set of suitable choices; this is the lowest level of on-line help.
Once you have created a database you will not need to re-create it later. All you need do is type:
"DATABASE OPEN what-you-called-yours UPDATE".
In order to see the contents of your database type:
"DATABASE DIRectory MOLecule *".
In order to save a molecule you must give it a name first. Type:
"MODIFY MOLecule NAME M1 what-you-want-to-remember-it-by".
Saving a molecule is accomplished by typing:
"DATABASE ADD the-molecule's-name".
If you wish to retrieve a molecule from your open database, type:
"DATABASE GET the-molecule's-name M1"
Where M1 is the first work area, there are four work areas.
Files may also be saved individually and not as as SYBYL database.
This is achieved by the following commands:
BIOpolymer Brookhaven OUT M1(location of file ie 1,2,3,4)
A file saved in this manner may be retrieved by substituting your directory and file name at the PDB prompt.
BIO BROOK IN M1 (work area you wish to put the molecule into) FILENAME. Here's how the
GUI would be set up to read the Brookhaven file.
NOTE: Unusual names such as '2VRX-3' must be delimited by quotes in order to be recognized.
If at any time you wish to abort a command type the upper-case for 6 or the "^" symbol. This should return you to the "SYBYL>" prompt.
When you wish to quit SYBYL just type "QUIT", you will be asked whether or not to save any modified molecules, then hit alt-F10 to return to DOS. Pull down the 'FILE' menu and select 'QUIT" to return to the desktop of your MAC.
SYBYL keeps track of every atom and every bond and every substructure. It is possible to color, and label each atom, bond or substructure. In this context two commands are useful:
"LABEL ID *"
"COLOR TYPE *"
The "*" is a 'wildcard' and means ALL in these commands. These labels and colors will be displayed for you on the screen.
A considerable amount of work has been done for you in the area of molecular building blocks. To view the fragment menu type:
"FRAGMENT MENU"
and enter an appropriate choice.
Please Note that all of the above commands may be issued by means of the SYBYL x-windows menu driven interface. In NEARLY EVERY imaginable situation you will find it more convenient to control SYBYL from this x-windows GUI.
Twenty-five atom types are supported by default. You may add any other atom type but before trying this PLEASE see Dr. Hazard (2-0715) first. Here are the 25:
Atomic Definition Mnemonic Symbol in SYBYL
There is a separate designation for lone pairs of electrons LP and the symbol Du stands for a dummy atom.
Below is a sample BROOKHAVEN retrieval using SYBYL. The commands set up the NITRO terminal and retrieve '3RLX' the PDB short hand for relaxin. The protein is then named and stored.The next lines show how to designate chains and color atoms for enhanced visual effect. The net result is a display of the helical backbone of the molecule where only the side chains of the Cys residues are displayed in order to show the disulfide bonds of the protein. The molecule is then saved.
Sybyl> biopolymer
Biopolymer Command<BUILD> brookhaven
Direction of transfer<IN>
Molecule area<m1>
PDB file name<brook.pdb> brookh$lib:pdb3rlx.ent
Center the molecule<YES>
Opening default dictionary: PROTEIN.
Molecule name: RELAXIN
ARG_1 MET0 THR1 LEU2 SER3 GLU4 LYS5 CYS6 CYS7 GLN8 VAL9 GLY10 CYS11 ILE12 ARG13 LYS14 ASP15 ILE16 ALA17 ARG18 LEU19 CYS20 PCA_2 SER_1 THR0 ASN1 ASP2 PHE3 ILE4 LYS5 ALA6 CYS7 GLY8 ARG9 GLU10 LEU11 VAL12 ARG13 LEU14 TRP15 VAL16 GLU17 ILE18 CYS19 GLY20 SER21 VAL22 SER23 THR24 TRP25 GLY26 ARG27
Adding HELIX H1 from THR1 to CYS7
Adding HELIX H2 from ARG13 to LEU19
Adding HELIX H3 from ARG9 to CYS19
NOTE: Check atom and bond types for atoms in local set UNK_ATOMS.
Sybyl> bio seq m1
Chain B:
PCA_2=SER_1=THR0=ASN1=ASP2=PHE3=ILE4=LYS5=ALA6=CYS7=GLY8=ARG9=GLU10
=LEU11=VAL12=ARG13=LEU14=TRP15=VAL16=GLU17=ILE18=CYS19=GLY20=SER2 1=VAL22=SER23=THR24=TRP25=GLY26=ARG27
Chain A:
ARG_1=MET0=THR1=LEU2=SER3=GLU4=LYS5=CYS6=CYS7=GLN8=VAL9=GLY10=CYS11
=ILE12=ARG13=LYS14=ASP15=ILE16=ALA17=ARG18=LEU19=CYS20
The next two lines show how to designate chains
Sybyl> color atom {seq(a/*)} green
Sybyl> color atom {seq(b/*)} yellow
Sybyl> undisplay {sidechain}
Sybyl> display cys*.*
Sybyl> color atom cys*.* red
The next line removes all oxygen atoms from the set 'water' which often appears in Brookhaven structural files.
Sybyl> remove atom {water}
Sybyl> label substructure cys*.*
Sybyl> modify mol name m1 relaxcolors
Sybyl> database add m1
Here's the result in mono view mode.
Here's the same thing is stereo view mode.
Hardcopies of SYBYL images (eg. above) may be created in several ways. While using Xserver software, the entire screen or a portion may be copied to clipboard and pasted into a PowerPoint, LView or Adobe Photoshop or any program capable of graphics manipulation. On the UNIX workstations, a suite of programs are availble in the media tools folder.
Last Modified : 15:51 EST March 5, 2007 - ESH
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