Entry: NAFlex_ProtDNA_1a0a


Nucleic Acid Data:


SequenceCTAGTCCCACGTGTGAG
Rev. SequenceCTCACACGTGGGACTAG
TypeProt-DNA
SubTypeB
Chainsduplex
Pdb1A0A [PDB] [NDB]
LigandsNo
KeywordsDNA-B Duplex Naked ParmBSC1 TIP3P Electroneutral


Simulation Metadata
Force FieldparmBSC1
Simulation Date2017-Jun-13
Simulated Time2,000 ns
Time Step2 ps
PartsDNA
Temperature300K
WaterTIP3P
Additional SolventNo
Counter IonsNa+
Ionic ConcentrationElectroneutrality
Additional IonsNo
Additional MoleculesNo
Ions ParametersDang
Unified Molecular Modeling (UMM) Metadata
(Click to see full UMM)
Simulation Metadata (UMM)
AdditionalIonsNo
AdditionalMoleculesNo
AdditionalSolventNo
AuthorP.D.
Chainsduplex
CommentsProt-DNA study
CounterIonsNa+
Formatnetcdf
FrameStep2 ps
Frames1000000
IonicConcentrationElectroneutrality
IonsParametersDang
LigandsNo
NucTypeProt-DNA
PDB1A0A
PartsDNA
RMSd_avg2.400
RMSd_stdev0.585
Rgyr_avg17.435
Rgyr_stdev0.360
SASA_avg6043.722
SASA_stdev91.719
SubTypeB
Temperature300K
Topologytopol.top
Trajectorytraj.nc
WaterTIP3P
_idNAFlex_ProtDNA_1a0a
boxAngle109.471219
boxX75.3473119
boxY75.3473119
boxZ75.3473119
datasetArray
date2017-Jun-13
descriptionDNA-B Duplex Naked ParmBSC1 TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeProt-Dna
rev_sequenceCTCACACGTGGGACTAG
saltConcentration-
sequenceCTAGTCCCACGTGTGAG
soluteAtoms1076
soluteCharge-32
soluteResidues34
solventAtoms-
solventResidues-
time2,000
totalAtoms1076
totalCharge-32
totalIons-
totalResidues34
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-