Pinned Repositories
correlation_metrics
kinase_metadynamics
Sequence agnostic CVs for enhancing kinase simulations.
kinase_msm
set of scripts to analyze kinases
msmbuilder
sklearn-compatible mixture and hidden Markov models
SML_CV
Using supervised machine learning to build collective variables for accelerated sampling
tf_metadynamics
Using neural networks for enhanced sampling in computational biophysics
tica_metadynamics
Efficient sampling of protein mutants via transfer learning from the wild-type simulation
tica_metadynamics_paper_1
Accelerating MD and MSM by running Metadynamics along tICA coordinates
vde-1
Variational Autoencoder for Dimensionality Reduction of Time-Series
vde_metadynamics
Enhanced protein mutational sampling using time-lagged variational autoencoders
msultan's Repositories
msultan/tica_metadynamics_paper_1
Accelerating MD and MSM by running Metadynamics along tICA coordinates
msultan/fah-reseeder
fast way to reseed
msultan/awesome-deep-learning-papers
msultan/cctools
The Cooperative Computing Tools (cctools) enable large scale distributed computations to harness hundreds to thousands of machines from clusters, clouds, and grids.
msultan/CleverAlgorithms
An open source book that describes a large number of algorithmic techniques from the the fields of Biologically Inspired Computation, Computational Intelligence and Metaheuristics in a complete, consistent, and centralized manner such that they are accessible, usable, and understandable.
msultan/constph-openmm
OpenMM testbed for constant-pH methodologies.
msultan/data-science-ipython-notebooks
Continually updated data science Python notebooks: Deep learning (TensorFlow, Theano, Caffe), scikit-learn, Kaggle, big data (Spark, Hadoop MapReduce, HDFS), matplotlib, pandas, NumPy, SciPy, Python essentials, AWS, and various command lines.
msultan/deep-q-tensorflow
msultan/deepchem
Deep-learning models for Drug Discovery and Quantum Chemistry
msultan/drug_binding
set of scripts to setup simulations for drug binding. Requires packmol, amber, openmm and a bunch of othes
msultan/gnma
Gaussian Normal Mode Analysis for Macromolecules
msultan/hugo-academic
A personal academic website theme for Hugo
msultan/kinase_projects
msultan/lolcode-spec
LOLCODE language specification archives and development.
msultan/mass_repartitioned_fyn
Set of scrips to analyze mass repartitioned fyn kinase
msultan/MLAlgorithms
Minimal and clean examples of machine learning algorithms
msultan/mobitz_plots
msultan/msmtools
Tools for estimating and analyzing Markov state models
msultan/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
msultan/openpathsampling
An open source Python framework for transition interface and path sampling calculations.
msultan/plumed2
Development version of plumed 2
msultan/PyEMMA_IPython
PyEMMA Jupyter Notebooks
msultan/sampling_methods
my implementation of various sampling schemes on muller potential.
msultan/SinglePaged
SinglePaged - Simple Jekyll template
msultan/style-transfer
An implementation of "A Neural Algorithm of Artistic Style" by L. Gatys, A. Ecker, and M. Bethge. http://arxiv.org/abs/1508.06576.
msultan/tensorflow-cycle-gan
This is my attempt at recreating the CycleGAN paper: https://arxiv.org/pdf/1703.10593.pdf
msultan/tica_umbrella
msultan/wetmsm
Investigate water in MD trajectories
msultan/work_queue_md
use all the clusters
msultan/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.