Entry: NAFlex_CTAG_1


Nucleic Acid Data:


SequenceCGTCGGCTAGCCGAGC
Rev. SequenceGCTCGGCTAGCCGACG
TypeDNA
SubTypeB
Chainsduplex
Pdb-
LigandsNo
KeywordsDNA-B Duplex Naked ParmBSC1 SPC/E AddedSalt


Simulation Metadata
Force FieldparmBSC1
Simulation Date2015-May-27
Simulated Time500 ns
Time Step1ps
PartsDNA
Temperature298K
WaterSPCE
Additional SolventNo
Counter IonsK+Cl-
Ionic Concentration0.15M
Additional IonsNo
Additional MoleculesNo
Ions ParametersDang
Unified Molecular Modeling (UMM) Metadata
(Click to see full UMM)
Simulation Metadata (UMM)
AdditionalIonsNo
AdditionalMoleculesNo
AdditionalSolventNo
AuthorA.H.
Chainsduplex
Comments-
CounterIonsK+Cl-
Formatnetcdf
FrameStep1ps
Frames500000
IonicConcentration0.15M
IonsParametersDang
LigandsNo
NucTypeDNA
PDBNONE
PartsDNA
RMSd_avg2.852
RMSd_stdev0.626
Rgyr_avg0.000
Rgyr_stdev0.000
SASA_avg0.000
SASA_stdev0.000
SubTypeB
Temperature298K
TopologyCTAG_1.dry.top
TrajectoryCTAG_1.500ns.dry.netcdf
WaterSPCE
_idNAFlex_CTAG_1
authorsIvan Ivani, Pablo D. Dans, Agnès Noy, Alberto Pérez, Ignacio Faustino, Adam Hospital, Jürgen Walther, Pau Andrio, Ramon Goñi, Alexandra Balaceanu, Guillem Portella, Federica Battistini, Josep Lluís Gelpí, Carlos González, Michele Vendruscolo, Charles A. Laughton, Sarah A. Harris, David A. Case and Modesto Orozco
boxAngle109.471219
boxX72.9800624
boxY72.9800624
boxZ72.9800624
datasetArray
date2015-May-27
descriptionDNA-B Duplex Naked ParmBSC1 SPC/E AddedSalt
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceGCTCGGCTAGCCGACG
saltConcentration-
sequenceCGTCGGCTAGCCGAGC
soluteAtoms1010
soluteCharge-30
soluteResidues32
solventAtoms-
solventResidues-
time500
totalAtoms1010
totalCharge-30
totalIons-
totalResidues32
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-