Pinned Repositories
autodE
automated reaction profile generation
cgbind
metallocage construction and binding affinity calculations
gap-train
Gaussian Approximation Potential Training
Het-retro
Single-step heterocycle retrosynthesis prediction
metallicious
mlp-train
MLP training for molecular systems
molfunc
fast functionalisation of molecules
otherm
thermochemical contributions from ORCA calculations
PythiaChem
simple ML tool
resources
References, presentations and other resources
duartegroup's Repositories
duartegroup/autodE
automated reaction profile generation
duartegroup/molfunc
fast functionalisation of molecules
duartegroup/mlp-train
MLP training for molecular systems
duartegroup/resources
References, presentations and other resources
duartegroup/cgbind
metallocage construction and binding affinity calculations
duartegroup/PythiaChem
simple ML tool
duartegroup/metallicious
duartegroup/gap-train
Gaussian Approximation Potential Training
duartegroup/Het-retro
Single-step heterocycle retrosynthesis prediction
duartegroup/otherm
thermochemical contributions from ORCA calculations
duartegroup/sbm-compchem-module
duartegroup/strain-delocalisation
Raw data and scripts for "Beyond strain release: Delocalization-enabled organic reactivity"
duartegroup/Current-blockade-in-nanopore
Repo for computational studies of current blockades by αHL adducts
duartegroup/Mpro-Substrate_D-NEMD
Repo for SARS-CoV-2 Mpro-substrate D-NEMD results.
duartegroup/unStrain
Strain relief calculations with ORCA
duartegroup/PLpro_MD