ekwan
I'm an organic chemist with expertise in mechanistic analysis, NMR spectroscopy, and computational methods.
Merck Research LaboratoriesBoston, MA
Pinned Repositories
cctk
Python-based library for working with computational chemistry files
Jprogdyn
Quasiclassical and classical dynamics with Gaussian
mandor2
protein design algorithms for peptides
mina
distributed parallel computing in Java with Apache MINA
PyKIE
NMR methods for KIE determination
PyPlate
PyPlate_old
tool to design chemistry experiments in plate format
PyQuiver
kinetic isotope effect prediction with Gaussian
utilities
scripts for computational chemistry
velocity
a Python package for running kinetic simulations
ekwan's Repositories
ekwan/PyQuiver
kinetic isotope effect prediction with Gaussian
ekwan/cctk
Python-based library for working with computational chemistry files
ekwan/Jprogdyn
Quasiclassical and classical dynamics with Gaussian
ekwan/PyPlate
ekwan/utilities
scripts for computational chemistry
ekwan/velocity
a Python package for running kinetic simulations
ekwan/mandor2
protein design algorithms for peptides
ekwan/mina
distributed parallel computing in Java with Apache MINA
ekwan/PyKIE
NMR methods for KIE determination
ekwan/PyPlate_old
tool to design chemistry experiments in plate format
ekwan/quiver
calculates KIEs with the Bigeleisen-Mayer equation and tunnelling corrections
ekwan/zhulong
autonomous optimization
ekwan/bennett_glycosylation
Supporting Files for JACS Manuscript
ekwan/carbonyl_olefin_metathesis_SI
Additional Supplementary Information for "Stepwise Carbonyl-Olefin Metathesis" Manuscript
ekwan/chem106_calculations
computational files for Chem 106
ekwan/polaroid
automated snapshots of genomic positions using IGV