Publication date
January 2024
DOIAbstract
The data included dynamic simulation data, including PDB, RMSD and binding free energy information of AKT1, IL-6 and TNF.</p
The data included dynamic simulation data, including PDB, RMSD and binding free energy information of AKT1, IL-6 and TNF.</p
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
Description of files in this dataset: MD_wt_CYP2J2_AA_StateX_repeatY.zip : Series of zipped directo...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The zip file contains the snapshots taken from the trajectory of kinetic Monte-Carlo simulation for ...
Raw data of molecular dynamics simulations of regulatory ACT domain dimer mutation (F55L). binding....
RMSD values of the top 4 compounds and talazoparib; and RMSF values of the PARP1 protein during perf...
<p>(A) The backbone atom root mean square deviation (RMSD) for apo, inhibitor bound, apo (truncated)...
Raw data of molecular dynamics simulations of a toy model. More details can be found here: https://...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
More information regarding the method, considerations, and findings during the molecular dynamic sim...
<p>Thermal data from molecular simulation (Transition and onset temperatures in °C).</p
<p>A) The root-mean square deviation (RMSD) values with respect to the initial structures. B) The to...
Proteins are the media through which genetic information is expressed. They are involved in most if ...
Raw data of molecular dynamics simulations of regulatory ACT domain monomer. binding.zip: simulatio...
The molecular dynamics simulation data set accompanying Yu et al, 2023, containing (i) representativ...
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
Description of files in this dataset: MD_wt_CYP2J2_AA_StateX_repeatY.zip : Series of zipped directo...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
The zip file contains the snapshots taken from the trajectory of kinetic Monte-Carlo simulation for ...
Raw data of molecular dynamics simulations of regulatory ACT domain dimer mutation (F55L). binding....
RMSD values of the top 4 compounds and talazoparib; and RMSF values of the PARP1 protein during perf...
<p>(A) The backbone atom root mean square deviation (RMSD) for apo, inhibitor bound, apo (truncated)...
Raw data of molecular dynamics simulations of a toy model. More details can be found here: https://...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
More information regarding the method, considerations, and findings during the molecular dynamic sim...
<p>Thermal data from molecular simulation (Transition and onset temperatures in °C).</p
<p>A) The root-mean square deviation (RMSD) values with respect to the initial structures. B) The to...
Proteins are the media through which genetic information is expressed. They are involved in most if ...
Raw data of molecular dynamics simulations of regulatory ACT domain monomer. binding.zip: simulatio...
The molecular dynamics simulation data set accompanying Yu et al, 2023, containing (i) representativ...
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
Description of files in this dataset: MD_wt_CYP2J2_AA_StateX_repeatY.zip : Series of zipped directo...
The input files provided in this dataset are used to run molecular dynamics simulations of protein-p...
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