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absolut

Unconstrained lattice antibody-antigen bindings generator

acpsc-dataset

augurllama

chinese-std-gb-t-7714-related-csl

GB/T 7714相关的csl以及Zotero使用技巧及教程。

enhanced_sampling_methods_tutorials

Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..

esmtherm

fep

funnel-meta-dynamics

A md process

hebo

Bayesian optimisation library developped by Huawei Noah's Ark Lab

igfold

Fast, accurate antibody structure prediction from deep learning on massive set of natural antibodies

kalign

A fast multiple sequence alignment program.

km_prediction

Km prediction for natural enzyme-substrate

km_prediction_function

machine-learning-for-proteins

Listing of papers about machine learning for proteins.

mutateeverything

nanobodies_dla

Deep learning analysis for nanobody repertoire

papers_for_protein_design_using_dl

List of papers about Proteins Design using Deep Learning

protlgn

pyautofep

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

pymol-script-repo

Collected scripts for Pymol

rdkit_summary

rdkit总结与实践

readme.m

first try

sars-cov-2-rbd_delta

sars-cov-2-rbd_dms_omicron

DMS of the Omicron BA.1 and BA.2 RBDs

ssbondpredict

A machine learning method for disulfide bond engineering site prediction based on structures

tfbert

TFBert: Improving language model of human genome for DNA–protein binding prediction based on task-specific pre-training

uniprottopdb

Convert UniProtID to PDB ID and Chain at local (Like UniProt IdMapping, additional pdb chain info and at local)

unirep50

A slighlty modified version of the UniRep model

zinc-x

Config files for my GitHub profile.