Entry: NAFlex_CTAG_23


Nucleic Acid Data:


SequenceCGGAGACTAGGCTCGC
Rev. SequenceGCGAGCCTAGTCTCCG
TypeDNA
SubTypeB
Chainsduplex
Pdb-
LigandsNo
KeywordsDNA-B Duplex Naked ParmBSC1 TIP3P AddedSalt


Simulation Metadata
Force FieldparmBSC1
Simulation Date2015-May-27
Simulated Time500 ns
Time Step1 ps
PartsDNA+ions
Temperature298K
WaterTIP3P
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.B.
Chainsduplex
Comments-
CounterIonsK+Cl-
Formatnetcdf
FrameStep1 ps
Frames500000
IonicConcentration0.15M
IonsParametersDang
LigandsNo
NucTypeDNA
PDBNONE
PartsDNA+ions
RMSd_avg2.127
RMSd_stdev0.472
Rgyr_avg16.468
Rgyr_stdev0.334
SASA_avg5697.951
SASA_stdev88.524
SubTypeB
Temperature298K
TopologyCTAG_23_nowat.top
TrajectoryCTAG_23_nowatReim.nc
WaterTIP3P
_idNAFlex_CTAG_23
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
datasetArray
date2015-May-27
descriptionDNA-B Duplex Naked ParmBSC1 TIP3P AddedSalt
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceGCGAGCCTAGTCTCCG
saltConcentration-
sequenceCGGAGACTAGGCTCGC
soluteAtoms1011
soluteCharge-30
soluteResidues32
solventAtoms-
solventResidues-
time500
totalAtoms1011
totalCharge-30
totalIons-
totalResidues32
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-