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ANJI BABU KAPAKAYALA

  • šŸ”­ Iā€™m a joint Ph.D. Scholar between IIT Kanpur, India and Curtin University, Australia.

  • šŸ’¬ Research Interest

     - Molecular Dynamics, 
     - Computational Biology Physics
     - CV discovery using neural networks or deep learning
     - Developement of enhanced sampling methods and Machine learning.
     - Software developement 
    
  • āš”Status of Ph.D.

     Submitted the thesis and Joined as Senior Solutions Archetect 1 in Schrodinger.
    
  • šŸŒ± Programming Skills

    Fortran, Python, bash/shell, Makefile, Machine Learning, MPI Programming
    
  • šŸŒ± Developer Tools

    Git, GitHub, Docker-container, Linux Server administration
    
  • šŸŒ±Packages Written (Favourite)

    I have written Keys and Rbin packages in Bash/shell
    

    Keys

    "Keys" is a password manager to help a user to store and organize passwords.
    Keys manages and stores the passwords encrypted and locally, requiring the 
    user to create a master password: a single, strong password  which  grants 
    the user access to their entire password database. Keys protects the user's
    data using the AES-256-cbc encryption with salted format.
    

    Rbin

    RBIN is a simple and user-friendly package to act as a recycle-bin for Linux. 
    rbin can be a safe alternative for a rm command. Rbin moves the given files to
    recycle bin and restores them to their original location. It has the flexibility
    of setup the auto cleanup feature for every 30days. Users can control over auto-clean
    setting to off or change the period of days to clean etc when required.
    

Publications:

  1. Boosting the Conformational Sampling by Combining Replica Exchange with Solute Tempering and Well-Sliced Metadynamics
  2. Free energy calculations of alanine tripeptide in explicit water using temperature accelerated sliced sampling

Stats :

Anji's GitHub stats

Top Langs


Languages and Tools:

Git Python Shell



KAPAKAYALA ANJI BABU's Projects

mdanalysis_scripts icon mdanalysis_scripts

Trajectory Analysis scripts using python & MDAnalysis written by ANJI BABU KAPAKAYALA

pbrest icon pbrest

The input files and reweighting codes used are available here

replicaexchangewithhybridtempering icon replicaexchangewithhybridtempering

Scripts and code for REHT simulation (Paper: "High resolution ensemble description of metamorphic and intrinsically disordered proteins using an efficient hybrid parallel tempering scheme")

simple_harminic_oscillator_md icon simple_harminic_oscillator_md

A fortran90 code to solve Equation of Motion of Simple Harmonic Oscillator.( A MD Code for Simple Hormonic Oscillator) by using Velosity Verlet Algarithm.

tass_reweighting_package icon tass_reweighting_package

This project is to develope a generalized reweighting code for TASS and its varients using MODULE based FORTRAN90.

wham icon wham

Generalized WHAM for periodic and non periodic cases. And also for 1D, 2D and 4D with mpi

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