Name | Version | Summary | date |
freud-analysis |
3.0.0 |
Powerful, efficient trajectory analysis in scientific Python. |
2024-02-23 14:27:48 |
covdrugsim |
1.0.4 |
Package to automate quantum mechanical calculations and molecular dynamics simulations of covalent drugs. |
2024-02-21 21:35:32 |
locuaz |
0.7.5.2 |
Antibody optimization protocol |
2024-01-24 13:14:46 |
mdakit-sasa |
0.2.6 |
This kit allows the calculation of a solvent-accessible-surface area of a trajectory |
2023-12-29 20:34:29 |
pygamd |
1.4.4 |
Python GPU-Accelerated Molecular Dynamics Software |
2023-12-09 08:47:45 |
PDAnalysis |
0.0.4 |
Software for analysing deformation between protein structures. |
2023-11-20 13:02:18 |
mdaencore |
1.0.0 |
Ensemble overlap comparison software for molecular data. |
2023-11-09 23:15:01 |
waterdynamics |
1.0.0 |
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules. |
2023-10-18 19:31:21 |
polyply |
1.6.0 |
|
2023-10-10 09:34:13 |
transport-analysis |
0.1.0 |
A Python package to compute and analyze transport properties. |
2023-10-08 07:52:23 |
openmm-mdanalysis-reporter |
0.1 |
MDAnalysis based reporter for OpenMM |
2023-05-25 21:24:16 |
pdb2pqr |
3.6.1 |
Automates many of the common tasks of preparing structures for continuum solvation calculations as well as many other types of biomolecular structure modeling, analysis, and simulation. |
2023-03-12 21:05:49 |