suman-samantray Goto Github PK

allosteric-pathways

Building and analyzing residue interaction networks with cofactors (includes tutorial).

amber99sb-ucb

amoeba_scripts

Some attempts to run amoeba using tinker / amber.

arasgungore-cv

My curriculum vitae (CV) written using LaTeX.

autotransnet

bayesian-maximum-entropy-bme

cg2at2

cg_openmm

Tools to build coarse grained models and perform simulations with OpenMM

chesweet

CheSweet: chemical shifts for glycans

covid19mx

databank

NMRlipids databank

gag-clustering-fes

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/

gcn

Implementation of Graph Convolutional Networks in TensorFlow

gcn-1

A modification of github.com/tkipf/gcn

graph_convolution_network

GCN Related Work. Inspired from https://github.com/tkipf/gcn

gromacs-2019.4

gromacs with buckingham potential hacked to do various other things

gromacs-gamd

Gaussian Accelerated Molecular Dynamics Implementation in Gromacs

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.

hdbscan-msm

hetero-contactmap

homo-contactmap

lambda_metad_question

making-it-rain

Cloud-based molecular simulations for everyone

md-trajectory-analysis

metad-collective-variables

metad-reweightbias

methods-for-enhanced-sampling-and-free-energy-calculations

Enhanced sampling methods for molecular dynamics simulations

misc

mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.