BOL: Related items

Amino Acid Flash Tutorial

Jit — Mon, 11 Aug 2014 08:58:17 -0500

Protein is a part of every cell in your body, and no other nutrient plays as many different roles in keeping you alive and healthy. Protein is the building block of our body, and amino acids are the main areas of interest. We have emphasized on all 20 amino acids in this documentary movie. This documentary has been developed that emphasize on chemical structure, chemical formula, IUPAC name and other detail information of all 20 amino acids with the voice, picture with interactive button. This will be helpful for the entire biology and bioinformatics student.

How to run?

You need to install flash player or open it with web browser ( I guess you have installed flash plugin) to play.

Comment below if you like it. Thanks

BISR Jaipur

Tue, 07 Jul 2015 23:12:26 -0500

The Bioinformatics Centre at BISR has created an infrastructure for providing facilities to the users working in the field of Biological Sciences. The users of Rajasthan, Jaipur in particular, are using facilities available at the Bioinformatics Centre extensively. The centre has leased line Internet connection as well latest Bioinformatics software for sequence and structure analysis. The centre provides the following services:

Bioinformatics supports to researchers
Customized training in Bioinformatics for researchers and faculty members
Support in Installing, implementing and maintaining software on computer.
Create awareness for taking preventive measure against data security
Organize workshops on thrust ares of Bioinformatics
Research Training to students of Biotechnology and Bioinformatics

More at http://bioinfo.bisr.res.in/index.php

DIAMOND

Jit — Thu, 27 Apr 2017 04:21:54 -0500

DIAMOND is a sequence aligner for protein and translated DNA searches and functions as a drop-in replacement for the NCBI BLAST software tools. It is suitable for protein-protein search as well as DNA-protein search on short reads and longer sequences including contigs and assemblies, providing a speedup of BLAST ranging up to x20,000.

More at file:///home/urbe/Downloads/diamond_manual.pdf

http://www.nature.com/nmeth/journal/v12/n1/full/nmeth.3176.html

Address of the bookmark: https://github.com/bbuchfink/diamond

Protein Subcellular Localization Prediction

Poonam Mahapatra — Thu, 01 Mar 2018 06:20:47 -0600

Assigning subcellular localization to a protein is an important step towards elucidating its interaction partners, function, and potential role(s) in the cellular machinery. Computational tools offer an attractive complement to time-consuming and laborious experimental methods.

http://abi.inf.uni-tuebingen.de/Services/YLoc/webloc.cgi

Address of the bookmark: https://abi.inf.uni-tuebingen.de/Research/Systems%20Biology/protein-subcellular-localization

Tools for Protein-Protein Docking !

Poonam Mahapatra — Wed, 25 Apr 2018 05:15:53 -0500

Predicting the structure of protein–protein complexes using docking approaches is a difficult problem whose major challenges include identifying correct solutions, and properly dealing with molecular flexibility and conformational changes. Following are the tools to predict the structure of protein–protein complexes:

3D-Dock Suite

Global rigid search: FFTShape complementarity and electrostatics

Re-scoring and clustering. Refinement of interface side-chains

3D-Garden

Global rigid search in ensamble

Shape complementarity and Lennard–Jones potential

Side chain and backbone dihedral refinement

DOT

Global rigid search: FFTShape complementarity, electrostatics and VDWNone

Escher NG

Global rigid searchShape complementarity, hydrogen bonds and electrostatic

Integrated in VEGA

GRAMM

Global rigid search: FFT. smooth protein surface representation for soft docking

Shape complementarity and Lennard-Jones potential

Clustering of conformations

GRAMM-X

Global rigid search: FFT. smooth protein surface representation for soft docking

Shape complementarity and Lennard-Jones potentialminimization and re-scoring with multiple filters

HEX

Global rigid search: Fourier correlation of spherical harmonics

Shape complementarity

HADDOCK

Global rigid searchElectrostatic ,VDW and desolvation energy termsMD simulated annealing refinement . Filtering based on external data.

ICM

Global rigid search: Monte CarloEmpirical scoring function

Clustering and selection of conformations. Refinement of interface side-chains and re-scoring

MolFit

Global rigid search: FFTShape complementarity

Clustering of good solutions, filtering using a priori information and small, local rigid rotations around selected conformations

PatchDock

Global rigid searchShape complementarity and atomic desolvation energy

Clustering of conformations

PyDock

Global rigid search:FFTShape complementarity

rescoring by binding electrostatics and desolvation energy

RosettaDock

Local rigid search: Monte Carlo with low and high resolution structure representation levels

Different scoring parameters for the different resolutions

ZDOCK

Global rigid search: FFTShape complementarity, desolvation energy, and electrostatics.

Energy minimization and re-scoringFree for academics

Point to note:

The proper treatment of flexibility in protein–protein docking is still an active field of research. You first should analyzed your proteins in order to define their conformational space and then choose the most suitable method for your docking problem.

Monitor running jobs on Linux server

Jitendra Narayan — Fri, 06 Jun 2014 16:18:43 -0500

You as a bioinformatican run lots of program on your servers. Sometime the shared server is also used by your colleague. If server is busy you sometime need to check the running programs and want to monitor the running programs as well. The "top" command will come in handy when you need to find out if things are still running, how long they’ve been running, or how much memory is being used.

‘top’ is very simple to run: type

%% top

You’ll get a screen that looks like this, and is updated regularly:

Simple, right? Heh.

First! Note that you can use ‘q’ or ‘CTRL-C’ to exit from ‘top’.

Now let’s read and understand at each line independently.

The first line:

top - 23:00:48 up 39 days, 2 user, load average: 0.00, 0.00, 0.00

The first line tells you the current time, how long the machine has been up, how many users are logged in, and the short/medium/long-term compute load on the machine. If you run something for a long time, you’ll see these numbers go up. Right now, the machine is basically just sitting there, so these are all close to 0.

The second line:

Tasks: 239 total,   1 running, 238 sleeping,   0 stopped,   0 zombie

This line tells you how many processes are running. If you are using laptops machines it’s not so interesting because you really are the only one using this machine.

Cpu(s): 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st

This line contains the CPU load. The first two numbers are how busy the system is doing computation (“us” stands for “user”) and how busy the system is doing system-y things like accessing disks or network (“sy” stands for “system”). We’ll talk more about this later.

Mem:   49457320k total,    3492174k used, 14535596k free,    1435148k buffers

This should be easy to understand – how much memory you’re using!

Swap:   539356k total,   28332k used,   836562k free,    29862014k cached

Swap is just on-disk memory that can be used to “swap” out programs from main memory. Again, we’ll talk about this later.:

PID USER      PR NI VIRT RES SHR S %CPU %MEM    TIME+ COMMAND
1 root      39 19 0 0 0 S 0.0 0.0   246:57.22 kipmi0
2 root      RT   0     0    0    0 S 0.0 0.0   0:00.00 migration/0

And... finally! What’s actually running! The two most important numbers are the %CPU and %MEM towards the right, as well as the COMMAND. This tells you how compute- and memory-intensive your program is. Right now, nothing’s running so the numbers aren’t very interesting, but just wait until we run something...

Vital-IT

Abhi — Thu, 18 Dec 2014 10:46:59 -0600

Vital-IT is a bioinformatics competence center that supports and collaborates with life scientists in Switzerland and beyond. The multi-disciplinary team provides expertise, training and maintains a high-performance computing (HPC) and storage infrastructure, so as to help develop, maintain and extend life science and medical research (activities).

Address of the bookmark: http://www.vital-it.ch/

SLURM basics !

Radha Agarkar — Fri, 13 May 2016 04:42:24 -0500

SLURM is a queue management system and stands for Simple Linux Utility for Resource Management. SLURM was developed at the Lawrence Livermore National Lab and currently runs some of the largest compute clusters in the world.

SLURM is similar in many ways to most other queue systems. You write a batch script then submit it to the queue manager. The queue manager then schedules your job to run on the queue (or partition in SLURM parlance) that you designate. Below we will provide an outline of how to submit jobs to SLURM, how SLURM decides when to schedule your job and how to monitor progress.

SLURM has a number of valuable features compared to other job management systems:

Kill and Requeue SLURM’s ability to kill and requeue is superior to that of other systems. It waits for jobs to be cleared before scheduling the high priority job. It also does kill and requeue on memory rather than just on core count.
Memory Memory requests are sacrosanct in SLURM. Thus the amount of memory you request at run time is guaranteed to be there. No one can infringe on that memory space and you cannot exceed the amount of memory that you request.
Accounting Tools SLURM has a back end database which stores historical information about the cluster. This information can be queried by the users who are curious about how much resources they have used.

Summary of SLURM commands

The table below shows a summary of SLURM commands. These commands are described in more detail below along with links to the SLURM doc site.

	SLURM	SLURM Example
Submit a batch serial job	sbatch	`sbatch runscript.sh`
Run a script interatively	srun	`srun --pty -p interact -t 10 --mem 1000 /bin/bash /bin/hostname`
Kill a job	scancel	`scancel 999999`
View status of queues	squeue	`squeue -u akitzmiller`
Check current job by id	sacct	`sacct -j 999999`

Installing ELGG on Ubuntu !

Jit — Thu, 25 Nov 2021 01:45:59 -0600

Follow this:

Settings file

Error

Your web server does not have permission to create the settings.php file in your installation directory. You have two choices:

1. Change the permissions on the elgg-config directory of your Elgg installation

2. Copy the file elgg-config/settings.example.php to elgg-config/settings.php and follow the instructions in it for setting your database parameters.

To resolve this --

Change the permision

chmod 777 elgg-config

Web server

Warning

Your server does not support automatic testing of the rewrite rules and your browser does not support checking via JavaScript. You can continue the installation, but you may experience problems with your site. You can manually test the rewrite rules by clicking this link: test. You will see the word success if the rules are working.

create a .httaccess

and provide detail in it

Installation of Elgg

(Note: Elgg requires installing an instance of MySQL.)

Steps to make adjustment and disposal of trial installations easier.

MySQL

At this point, we assume you've set up your MySQL database

Start your mysqld server daemon.
(For the sake of this example, we'll assume we're running on port 9999; you shouldn't actually use this port because only one daemon can run on any port number.)
Login to the server as root user, using the mysql client.
Create a database to store Elgg's tables. We'll call the database elggalpha.
mysql> create database elggalpha;

Grant access to a user — for this example we'll call him/her elggalphauser.

mysql> grant all privileges on elggalpha.* to 'elggalphauser'@'moxie'
    -> identified by 'secretpassword';

Elgg

Type umask 022
Change into your public_html directory (aka folder).
cd public_html
make a directory called elgg
mkdir elgg
Change into the elgg subdirectory of public_html.
cd elgg
download elgg into this directory
you'll end up with a file named
/home/your-user-id/public_html/elgg/elgg-X.X.X.X.zip
(It's not literally X.X.X.X, it might be elgg-1.8.0.1.zip, for example.)
unzip elgg
unzip -q elgg-1.8.0.1.zip
you'll end up with a directory (folder) named
/home/your-user-id/public_html/elgg/elgg-X.X.X.X
make a symbolic link (aka shortcut) to this
ln -s elgg-X.X.X.X alpha
(For example, ln -s elgg-1.8.0.1 alpha)
Give user nobody access to this directory
/usr/misc/bin/acl.sh -r -u nobody elgg-1.8.0.1
create a data directory for elgg (get into your home directory first):
```
cd
mkdir -p elgg/alpha/data
chmod -R 755 elgg/alpha/data
```
Change into the elgg/alpha directory.
cd elgg/alpha
Give user nobody access to this subdirectory data
/usr/misc/bin/acl.sh -u nobody data

In your browser, navigate to your elgg installation
http://moxie.cs.oswego.edu/~your-user-id/elgg/alpha/
You'll have a screen which includes this message:

Welcome

Installing Elgg has 6 simple steps and reading this welcome is the first one!

If you haven't already, read through the installation instructions included with Elgg (or click the instructions link at the bottom of the page).

If you are ready to proceed, click the Next button.

Follow configuration process:

The first screen probably will contain a success message in green and a failure message in pink:
```
Requirements check

Your server failed the requirements check. After you have fixed the below issues, refresh this
page. Check the troubleshooting links at the bottom of this page if you need further assistance.
PHP
```
Your server's PHP satisfies all of Elgg's requirements.
```
Web server
```
We think your server is running the Apache web server. The rewrite test failed and the most likely cause is that AllowOverride is not set to All for Elgg's directory. This prevents Apache from processing the .htaccess file which contains the rewrite rules. A less likely cause is Apache is configured with an alias for your Elgg directory and you need to set the RewriteBase in your .htaccess. There are further instructions in the .htaccess file in your Elgg directory.
```
Database
```
The database requirements are checked when Elgg loads its database.
To correct this, replace the .htaccess file that Elgg created with one that you can edit:
```
cp -ip .htaccess temp-htaccess
rm .htaccess
mv temp-htaccess .htaccess
```
Edit the .htaccess file: Go to approximately line 101 (where it says #RewriteBase /) and add the line:
RewriteBase /~your-user-id/elgg/alpha/
Be sure to save the edited file.
Click the Refresh button.
If this hasn't fixed things, seek professional help.
Click the Next button.

Fill in the parameters appropriate to your MySQL installation.

Database installation

If you haven't already created a database for Elgg, do that now. Then fill in the values below to
initialize the Elgg database.

Database Username

elggalphauser

User that has full priviledges to the MySQL database that you created for Elgg

Database Password

secretpassword

Password for the above database user account

Database Name

elggalpha

Name of the Elgg database

Database Host

^‡

moxie:9999

Hostname of the MySQL server (usually localhost)
‡You might need to use 127.0.0.1:9999 for the host
    if you haven't set up MySQL as we've done.



Database Table Prefix

elgg_

The prefix given to all of Elgg's tables (usually elgg_)

Continue filling in forms as requested.

Configure site

Database has been installed.

We need some information about the site as we configure Elgg. If you haven't created a data directory for Elgg, you need to do so now.

Site Name

My Elgg Site version Alpha

The name of your new Elgg site

Site Email Address

your-user-id@oswego.edu

Email address used by Elgg for communication with users

Site URL

http://moxie.cs.oswego.edu/~your-user-id/elgg/alpha/

The address of the site (Elgg usually guesses this correctly)

Elgg Install Directory

/home/your-user-id/public_html/elgg/elgg.1.8.0.1/

The directory where you put the Elgg code (Elgg usually guesses this correctly)

Data Directory

/home/your-user-id/elgg/alpha/data

The directory that you created for Elgg to save files (the permissions on this directory are checked
when you click Next)

Default Site Access

Public

The default access level for new user created content

Create admin account

Site settings have been saved.

It is now time to create an administrator's account.

Display Name

The name that is displayed on the site for this account

Email Address

Username

Account username used for logging in

Password

Account password must be at least 6 characters long

Password Again

Retype password to confirm

Stay Connected and Productive: Unlock the Power of Screen, Tmux, and Mosh for Bioinformatics

BioStar — Wed, 22 Jan 2025 00:29:52 -0600

If you are a bioinformatician, chances are you have spent hours running long, complex analyses on remote servers only to lose your session because of an unstable connection. Frustrating, isnt it? Fear not! With tools like screen, tmux, and mosh, you can safeguard your workflow and stay productive, no matter where you are.

Why Remote Session Management is a Must-Have

In bioinformatics, tasks like genome assembly, RNA-seq analyses, and phylogenetic computations often take hours or days. A dropped SSH connection can result in:

Lost Progress: Restarting a job from scratch wastes valuable time.
Workflow Interruptions: Disruptions can derail your focus and productivity.
Corrupted Data: Interrupted processes may lead to incomplete or corrupted outputs.

By integrating screen, tmux, or mosh into your workflow, you can avoid these setbacks and ensure a seamless experience.

Screen: The Classic Workhorse

Screen is a terminal multiplexer that comes pre-installed on most Linux systems. It allows you to manage multiple terminal sessions and reconnect to them even after being disconnected.

Getting Started with Screen:

Start a Session:

screen
Detach from a Session:
Press Ctrl+A, then D.
Reattach to a Session:

screen -r

Pro Tip: Enhance your screen experience with a customized .screenrc configuration file. Download one here: Get .screenrc.

Tmux: A Modern Alternative

Tmux takes everything great about screen and adds modern features, including better key bindings and intuitive session management. It\u2019s perfect for bioinformaticians who want more control over their workflow.

Getting Started with Tmux:

Start a Session:

tmux
Detach from a Session:
Press Ctrl+B, then D.
Reattach to a Session:

tmux attach

Customize Your Tmux Experience:
Use a .tmux.conf file to personalize your setup. Grab one here: Download .tmux.conf.

Mosh: The Mobile Shell for Unreliable Connections

SSH works well for stable networks, but it struggles in areas with spotty connectivity. Enter Mosh, the Mobile Shell. Designed for intermittent networks, Mosh keeps your session alive even when the connection drops temporarily.

Why Mosh is a Game-Changer:

No lag over high-latency networks.
Automatically reconnects when the network is restored.
Ideal for working on the go, from cafes to trains.

Getting Started with Mosh:

Install Mosh:

sudo apt install mosh # For Debian/Ubuntu
Connect to a Server:

mosh username@server

Learn more at mosh.org.

Why This Matters for Bioinformatics

Every bioinformatician knows the value of time and data integrity. Tools like screen, tmux, and mosh provide a lifeline when running long analyses, enabling you to:

Safeguard your work against disconnections.
Easily manage multiple workflows in parallel.
Stay productive, even in challenging environments.

Quickstart Cheat Sheet

Screen:

screen # Start a session Ctrl+A, D # Detach screen -r # Reattach
Tmux:

tmux # Start a session Ctrl+B, D # Detach tmux attach # Reattach
Mosh:

mosh username@server

Final Thoughts

As a bioinformatician, your time is too valuable to spend restarting analyses due to technical hiccups. With screen, tmux, and mosh in your toolkit, you can work smarter, protect your progress, and stay productive no matter where you are. Start using these tools today and transform the way you work with remote systems.

Let me know how these tools work for you, and don\u2019t forget to follow for more bioinformatics tips!