EnzyHTP 2 New Features

[shaoqx]

Installation & documentation

• conda and pip support
• quick start up tutorial
• Build-your-own tutorial
• API reference

structure prediction

• AF2

preparation

protonation

• refine protonation around metal (for HIS or ARG specifically)

docking

• EnzyRCD

loop remedy

• Modeller
• Rosetta

mutation

• PyMol
• Auto-detect homo-chains and sync mutations
• Auto-align homo-chain indexes
• New mutation syntax

sampling

Amber MD

• better support for modified AA
• better support for constrain
• support MCPB for metal (e.g. P450)
• interface with CHARMM for lambda dynamic (efficient ddG calculation)
• the project-wise NCAA library

quantum

• common charge analysis

Analysis

• Thermostability with Rosetta
• Geometry analysis with cpptraj
• Cavity calculation with MOLE2
• SPI with PyMol
• RMSD with cpptraj
• MMPBSA with MMPBSA.py

Core

• ARMer support for HPCs

Test

• FAcD for 3F substrate, featuring "lego"-like workflow design to solve a real scientific problem. `