Entry: NAFlex_TF_1le5_16_dna_wholeA


Nucleic Acid Data:


SequenceAGCGGAAATTCCCG
Rev. SequenceCXGGAATTTCCGCT
TypeDNA
SubTypeB
Chainsduplex
Pdb-
LigandsNo
KeywordsDNA-B Duplex Naked TIP3P Electroneutral


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jun-14
Simulated Time200 ns
Time Step2 ps
PartsDNA
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
NucTypeDNA
PDB-
PartsDNA
RMSd_avg2.405
RMSd_stdev0.455
Rgyr_avg15.173
Rgyr_stdev0.423
SASA_avg5084.289
SASA_stdev120.938
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_1le5_16_dna_wholeA
datasetArray
date2022-Jun-14
descriptionDNA-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceCXGGAATTTCCGCT
saltConcentration-
sequenceAGCGGAAATTCCCG
soluteAtoms888
soluteCharge-
soluteResidues28
solventAtoms-
solventResidues-
time200
totalAtoms888
totalCharge-
totalIons-
totalResidues28
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-