Pinned Repositories
Oligomerization-State_and_Contact-Map
allosteric-pathways
Building and analyzing residue interaction networks with cofactors (includes tutorial).
Bayesian-Maximum-Entropy-BME
HDBSCAN-MSM
HETERO-contactMap
NMR-observables
partial-tempering-REST_MD
ProLigNet
Automatic transition network builder to compute inter-molecular interactions between protein chains and ligands.
single-camera-angle-3d-mapping
The aim of this project was to create a method of gaining depth information about a scene using only a series of shallow-depth-of-field shots with different regions in focus.
suman-samantray's Repositories
suman-samantray/NMR-observables
suman-samantray/allosteric-pathways
Building and analyzing residue interaction networks with cofactors (includes tutorial).
suman-samantray/HETERO-contactMap
suman-samantray/ProLigNet
Automatic transition network builder to compute inter-molecular interactions between protein chains and ligands.
suman-samantray/single-camera-angle-3d-mapping
The aim of this project was to create a method of gaining depth information about a scene using only a series of shallow-depth-of-field shots with different regions in focus.
suman-samantray/AMBER99SB-UCB
suman-samantray/arasgungore-CV
My curriculum vitae (CV) written using LaTeX.
suman-samantray/AutoTransNet
suman-samantray/covid19mx
suman-samantray/Databank
NMRlipids databank
suman-samantray/GAG-clustering-FES
suman-samantray/GaMD-OpenMM
Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/
suman-samantray/handson-ml2
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
suman-samantray/lambda_MetaD_question
suman-samantray/making-it-rain
Cloud-based molecular simulations for everyone
suman-samantray/MD-trajectory-analysis
suman-samantray/METAD-reweightBias
suman-samantray/Methods-for-enhanced-sampling-and-free-energy-calculations
Enhanced sampling methods for molecular dynamics simulations
suman-samantray/MISC
suman-samantray/opencadd
A Python library for structural cheminformatics
suman-samantray/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
suman-samantray/privateer
The Swiss Army knife for carbohydrate structure validation, refinement and analysis
suman-samantray/ProLIF
Protein-Ligand Interaction Fingerprints
suman-samantray/ProMembNET
Automatic transition network builder to compute inter-molecular interactions between protein chains and membranes.
suman-samantray/ProteinMonoMD
suman-samantray/PyLipID
A python toolkit for analysing membrane protein-lipid interactions.
suman-samantray/statmech-for-biochemists
A primer on statistical mechanics for biochemists
suman-samantray/suman-samantray-resume
Suman Samantray's Resume
suman-samantray/suman-samantray.github.io
Suman Samantray's Homepage
suman-samantray/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data