🤩🤩🤩 I just finished coloring another #MolecularCages of #TheMolecularCagesColoringBook #CageCavityCalc
🎨👨🎨🧪⚗️
1
1
0
0
Hashtag
#CageCavityCalc
Advertisement · 728 × 90
Presenting #CageCavityCalc for the automated calculation of the cavity of #MolecularCages to the @iwosmor conference organized by @IDM_UPV_UV
More info in the @JCIM_JCTC paper
doi.org/10.1021/acs....
9
1
2
0
🚀 #CageCavityCalc Windows Installer is now available!
🔹 Automated Windows 64-bit installer (Win10 & 11)
🔹 Installs both CageCavityCalc plugin and PyMOL
🔹 Desktop shortcut for easy access
🔗 Download now at: github.com/VicenteMarti...
📰 doi.org/10.1021/acs....
More info 👇
22
7
3
1
#CageCavityCalc source code and associated Python files are freely available at: github.com/VicenteMarti...
1
0
1
0
#CageCavityCalc installation - 2/2:
conda install -c conda-forge mdanalysis pymol
Install PyMol plugin: Plugin>Plugin Manager>Install New Plugin “Install from local file”, select __init__.py (typically in C:\Users\UserName\miniconda3\Lib\site-packages\CageCavityCalc\pymol_plugin)
0
0
1
0
#CageCavityCalc installation - 1/2:
Download & install Miniconda3 (docs.conda.io/en/latest/mi...)
Open “Anaconda Prompt”&Execute:
pip install CageCavityCalc
conda install -c conda-forge pymol-open-source
pip uninstall pyqt5 pip install pyqt5 qtpy
conda install -c conda-forge openbabel
0
0
1
0
#CageCavityCalc is compatible with Molecular Dynamics simulations, enabling the assessment of dynamic changes in cavity volume over time.
0
0
1
0
How to use the #CageCavityCalc PyMol Plugin
The next video shows how to load a cage structure using the PyMol Plugin and to calculate the cavity volume, as well as cavity properties such as aromatic contacts, SASA, hydrophobicity (MHP), and/or ESP.
video part 1
1
1
1
0
#CageCavityCalc uses a novel angle-based algorithm to calculate cavities with improved performance in cages with large windows, as benchmarked on a wide range of cages and software.
The PyMol Plugin enables use & visualization without requiring computer programming expertise.
0
0
1
0
The installation of #CageCavityCalc is completely free and requires just a few steps shown in the 🧵 below. The software is compatible with Linux, Windows, and macOS.
The 🧵 shows features & videos how to use the PyMol Plugin, analysis of a Molecular Dynamics trajectory, etc.
1
0
1
0
📢📢📢 Super happy to present with the duarte group the
💻 #CageCavityCalc Python module & PyMol plugin for calculating & visualizing cavities in #MolecularCages
➡️J. Chem. Infor. Model.: doi.org/10.1021/acs....
IDM @upv.es
@oxfordchemistry.bsky.social
Full info🧵👇
6
4
1
2