Entry: NAFlex_TF_1le5_17_wholeA


Nucleic Acid Data:


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


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jun-14
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_avg2.963
RMSd_stdev0.305
Rgyr_avg30.699
Rgyr_stdev0.660
SASA_avg30782.664
SASA_stdev763.168
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_1le5_17_wholeA
datasetArray
date2022-Jun-14
description-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeProt
rev_sequenceCGXGAATTTCCGCT
saltConcentration-
sequenceAGCGGAAATTCCCG
soluteAtoms9528
soluteCharge-
soluteResidues574
solventAtoms-
solventResidues-
time200
totalAtoms9528
totalCharge-
totalIons-
totalResidues574
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-