Entry: NAFlex_TF_3v79_10_wholeA


Nucleic Acid Data:


SequenceGTTACTGTGXGAAAGAAA
Rev. SequenceTTTCTTTCCCACAGTAAC
TypeProt+DNA
SubTypeB
Chainsduplex
Pdb-
LigandsNo
Keywords-B Duplex Naked TIP3P Electroneutral


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jul-01
Simulated Time200 ns
Time Step2 ps
PartsProt+DNA
Temperature300K
WaterTIP3P
Additional SolventNo
Counter IonsK+Cl-
Ionic ConcentrationElectroneutrality
Additional Ions150 mM
Additional MoleculesNo
Ions ParametersDang
Unified Molecular Modeling (UMM) Metadata
(Click to see full UMM)
Simulation Metadata (UMM)
AdditionalIons150 mM
AdditionalMoleculesNo
AdditionalSolventNo
AuthorM.W.
Chainsduplex
CommentsMilosz MSCA
CounterIonsK+Cl-
Formatxtc
FrameStep2 ps
Frames250
IonicConcentrationElectroneutrality
IonsParametersDang
LigandsNo
NucTypeProt+DNA
PDB-
PartsProt+DNA
RMSd_avg3.843
RMSd_stdev0.369
Rgyr_avg27.880
Rgyr_stdev0.702
SASA_avg28081.595
SASA_stdev856.678
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_3v79_10_wholeA
datasetArray
date2022-Jul-01
description-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeProt
rev_sequenceTTTCTTTCCCACAGTAAC
saltConcentration-
sequenceGTTACTGTGXGAAAGAAA
soluteAtoms8204
soluteCharge-
soluteResidues479
solventAtoms-
solventResidues-
time200
totalAtoms8204
totalCharge-
totalIons-
totalResidues479
Quality Control
RMSd3.843 (0.369) Å    
Rgyr27.880 (0.702) Å    
SASA28081.595 (856.678) Ų    
RMSf