Pinned Repositories
AA-Score-Tool
a tool for protein-ligand binding affinity prediction
allzzw.github.io
iBlog
AutoDock-Vina
AutoDock Vina
aww
bioicons
A library of free open source icons for science illustrations in biology and chemistry
cyclic_peptide_generator
Batch generation of cyclic peptide sequences and structures
Distance-between-center-of-mass
This is a PyMol script to calculate distance between center of mass of two proteins from a set of selected residues.
DuIvy
some scripts for analysis of MD and CADD. And some tutorials.
fcc
Fraction of Common Contacts Clustering Algorithm for Protein Structures
GeminiMol
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
Allzzw's Repositories
Allzzw/AA-Score-Tool
a tool for protein-ligand binding affinity prediction
Allzzw/allzzw.github.io
iBlog
Allzzw/AutoDock-Vina
AutoDock Vina
Allzzw/aww
Allzzw/bioicons
A library of free open source icons for science illustrations in biology and chemistry
Allzzw/cyclic_peptide_generator
Batch generation of cyclic peptide sequences and structures
Allzzw/Distance-between-center-of-mass
This is a PyMol script to calculate distance between center of mass of two proteins from a set of selected residues.
Allzzw/DuIvy
some scripts for analysis of MD and CADD. And some tutorials.
Allzzw/fcc
Fraction of Common Contacts Clustering Algorithm for Protein Structures
Allzzw/GeminiMol
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
Allzzw/gmx-dssp-analysis
Tool for visualizing protein secondary structure trajectories from gmx dssp's ss.dat files, inspired by a ResearchGate query.
Allzzw/gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Allzzw/gmxtool
tools for GROMACS
Allzzw/haddock-tools
Allzzw/localcolabfold
ColabFold on your local PC
Allzzw/MMGBSA
Thesis research for predicting binding of mutated peptide ligands
Allzzw/mmgbsa_analyser
This program is to analyse Per Residue Decomposition Resutls from MMPBSA.py program of AMBER MD package.
Allzzw/MMPBSA-OutPut-File-Parser
This Programme will help the scientific community using MMPBSA.py or MMPBSA.MPI scripts from AmberTools Package to extract energy values from output (*.dat) file.
Allzzw/Molecular_Dynamics
The scripts here describe the process of producing a 100 ns Molecular Dynamics Simulation, the trajectory analysis and the calculations with the MMGBSA and MMPBSA methods. The scripts are writen for the AMBER suit.
Allzzw/nju-clock-in
南京大学自动打卡
Allzzw/nju-thesis
南京大学学位论文XeLaTeX模板
Allzzw/pdb-tools
A dependency-free cross-platform swiss army knife for PDB files.
Allzzw/PepFun2
PepFun 2.0: improved protocols for the analysis of natural and modified peptides
Allzzw/PeptideBuilder
A simple Python library to generate model peptides
Allzzw/PepVis
Peptide Virtual Screening Pipeline
Allzzw/PythonMMGBSA
Program for running end point free energy calculations on protein-ligand complexes using AMBER and its associated MMPBSA.py program. Requires only a protein and ligand structure as input.
Allzzw/REMD_analysis
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
Allzzw/RFdiffusion
Code for running RFdiffusion
Allzzw/Rosetta2Go
Package Rosetta in Docker and Singularity with MPI supported.
Allzzw/Uni-GBSA
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.