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## *Repository Creation Request*
Use this to get your experiment repository created or updated on GitHub under Virtual Labs organization.
1. #### Coordinating Institute: IIITH
2. #### Approver’…
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**Youtube**
- [x] [AlphaFold2, OpenFold, Protein Language Models and Beyond | Nazim Bouatta](https://www.youtube.com/watch?v=ON1ltprZKPo) from Molecular Modeling and Drug Discovery (M2D2) 2022
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kntkb updated
5 months ago
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Conformational changes like inversion of chiral centers and rotation about double bonds rarely occur when reactants go to TSs (e.g. a reactant containing a cis double bond will probably have a TS with…
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Take a look at example 7 here:
https://www.programcreek.com/python/example/110781/rdkit.Chem.AllChem.EmbedMolecule
Possibly an improvement to the SmilesWidget in aiidalab-widget-base.
But need a …
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Hi @zhonge
1. Could you please suggest how does one extract particles for a given kmeans cluster and then transform them in star format for traditional refinement? Note: In lasso tool, selection i…
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Hi Juan,
I was following your code for GMRQ scoring model selection for Markov State Models (gmrq-model-selection.ipynb). I have the same problem as yours. I guess it's because my system is large and…
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Following on from the issue I raised earlier (#295), I'm having troubles with the CalculateImpliedTimescales.py script when working with assignments generated by AssignHierarchical.py. This does not s…
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This issue tracks all the relevant tasks needed for the release of SMORES v1.0.0 and provides the context necessary for achieving this. This post is a living doc and will be kept-up-to-date as develop…
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@doi:10.1021/bi501056h
> We have employed molecular dynamics (MD)
simulation to investigate, with atomic details, the structural dynamics
and energetics of three major ATPase states (ADP, APO, and …
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Hi, everyone
I'm working with my system using msmbuilder2.8.2. The cluster process has succeed with the commond " msmb Cluster rmsd hybrid -d 0.045 -l 50" . But the command "CalculateImpliedTimeScales…