hklem
NRC Postdoc at NIST interested in applications of molecular dynamics and quantum mechanics to study biocatalysis. Let's think about science together.
National Institute of Standards and TechnologyBoulder, CO
Pinned Repositories
Allosteric-Pathway-Determination
Allosteric_Pathway_Observables
Semi-temporary repo for a collection of metrics used in the literature to describe allostery. Once the "observable" is calculated, a pathway finding algorithm (think Dijkstra algorithm) is used to qualify the pathways of action.
camlc24.github.io
Website of the CAMLC24 workshop
cclib
Parsers and algorithms for computational chemistry logfiles
enzyASM
A toolkit for enzyme active site modeling (ASM).
IGPS_QM_cluster_models
QMzyme
QM-based enzyme model generation and validation.
slurm_job_tracking
theory-suite-wiki
This repository holds the source files and html files of a documentation webpage made by the members of the Patonlab and BioE-KimLab at CSU
tips-and-tricks
Things I've found helpful during the course of my scientific career.
hklem's Repositories
hklem/QMzyme
QM-based enzyme model generation and validation.
hklem/slurm_job_tracking
hklem/Allosteric-Pathway-Determination
hklem/enzyASM
A toolkit for enzyme active site modeling (ASM).
hklem/IGPS_QM_cluster_models
hklem/camlc24.github.io
Website of the CAMLC24 workshop
hklem/cclib
Parsers and algorithms for computational chemistry logfiles
hklem/theory-suite-wiki
This repository holds the source files and html files of a documentation webpage made by the members of the Patonlab and BioE-KimLab at CSU
hklem/tips-and-tricks
Things I've found helpful during the course of my scientific career.
hklem/Allosteric_Pathway_Observables
Semi-temporary repo for a collection of metrics used in the literature to describe allostery. Once the "observable" is calculated, a pathway finding algorithm (think Dijkstra algorithm) is used to qualify the pathways of action.
hklem/CHEM571B
hklem/CHEM571B-1
hklem/camlc24_session_4
Course material for CAMLC24 session 4 CREST and conformational searches
hklem/CHEM573F
Computational Spectroscopy Course
hklem/gaussian_scan
hklem/hklem
hklem/Molecular-Dynamics-Tutorial
A tutorial on how to prepare and run a system using the Amber software.
hklem/rd-tutorial
hklem/sdsc-summer-institute-2021
San Diego Supercomputer Center Summer Institute