delemottelab's repositories
InfleCS-free-energy-clustering-tutorial
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
string-method-swarms-trajectories
A python implementation of the string method with swarms of trajectories using GROMACS
allosteric-pathways
Building and analyzing residue interaction networks with cofactors (includes tutorial).
KcsA_string_method_FES
Code to generate the data and figures of the ion channel KcsA string method simulation project.
electroporation_MD-CG_machine_learning
In this project we study electroporation of membranes with realistic compositions using coarse-grained molecular dynamics simulations combined with machine learning and bayesian statistics.
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
state-sampling
Python code for finding single equlibirated states and analysis of GPCR data