huichenggong

044-ion-count

tools for counting ion permeation

GMTKN55

reproduce the benchmark from DOI:10.1039/C7CP04913G

HREX-analysis

Tools and wrapper to analysis hamiltonian replica exchange in K channel

Learning-Computation-with-Chenggong

OrcaWrapper

python package to read/write ORCA input/output files

Regio--and-stereoselectivity-in-the-CYP450BM3-QMMM

code for my 2020 PCCP paper : Regio- and stereoselectivity in the CYP450BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study

SearchGPT

Use openAI GPT API to enhance search result

Sfilter_Cylinder

Potassium Channle Selectivity Filter Counting

huichenggong/Learning-Computation-with-Chenggong

huichenggong/SearchGPT

Use openAI GPT API to enhance search result

huichenggong/GMTKN55

reproduce the benchmark from DOI:10.1039/C7CP04913G

huichenggong/044-ion-count

tools for counting ion permeation

huichenggong/HREX-analysis

Tools and wrapper to analysis hamiltonian replica exchange in K channel

huichenggong/OrcaWrapper

python package to read/write ORCA input/output files

huichenggong/Regio--and-stereoselectivity-in-the-CYP450BM3-QMMM

code for my 2020 PCCP paper : Regio- and stereoselectivity in the CYP450BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study

huichenggong/Sfilter_Cylinder

Potassium Channle Selectivity Filter Counting