delemottelab
Popular repositories
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InfleCS-free-energy-clustering-tutorial
InfleCS-free-energy-clustering-tutorial PublicForked from anniewesterlund/InfleCS-free-energy-clustering-tutorial
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
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string-method-swarms-trajectories
string-method-swarms-trajectories PublicA python implementation of the string method with swarms of trajectories using GROMACS
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allosteric-pathways
allosteric-pathways PublicBuilding and analyzing residue interaction networks with cofactors (includes tutorial).
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GMM-free-energy-estimator_code-used-in-paper
GMM-free-energy-estimator_code-used-in-paper PublicForked from anniewesterlund/GMM-free-energy-estimator_code-used-in-paper
MATLAB 1
Repositories
- KcsA_string_method_FES Public Forked from sperezconesa/KcsA_string_method_FES
Code to generate the data and figures of the ion channel KcsA string method simulation project.
- string-method-swarms-trajectories Public
A python implementation of the string method with swarms of trajectories using GROMACS
- electroporation_MD-CG_machine_learning Public
In this project we study electroporation of membranes with realistic compositions using coarse-grained molecular dynamics simulations combined with machine learning and bayesian statistics.
- InfleCS-free-energy-clustering-tutorial Public Forked from anniewesterlund/InfleCS-free-energy-clustering-tutorial
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
- allosteric-pathways Public
Building and analyzing residue interaction networks with cofactors (includes tutorial).
- gpcr-string-method-2019 Public
- Informing_NMR_experiments_w_MD Public Forked from sperezconesa/Informing_NMR_experiments_w_MD
Code for: Informing NMR experiments with molecular dynamics simulations to characterize the dominant open state of KcsA. https://doi.org/10.1101/2020.12.14.422800
- demystifying Public
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