Entry: NAFlex_1p71
Nucleic Sequence:
| Sequence | TGCTTATCAATTTGTTGCA |
| Rev. Sequence | TGCTTATCAATTTGTTGCA |
| Type | DNA |
| SubType | B |
| Chains | duplex |
| Pdb | 1P71 |
| Ligands | No |
MD Simulation >> (Click to expand/shrink)
| Force Field | parmBSC1 |
| Simulated Time | 1,000 ns |
| Time Step | 1 ps |
| Parts | DNA+protein+ions |
| Temperature | 298K |
| Water Model | SPCE |
| Additional Solvent | No |
| Counter Ions | K+Cl- |
| Ionic Concentration | 0.15M |
| Additional Ions | No |
| Additional Molecules | No |
| Ions Parameters | Dang |
| RMSd | 4.034 (0.648) Å  |
| RMSf |  |
Unified Molecular Modeling (UMM) Metadata
(Click to see full UMM)
(Click to see full UMM)
| AdditionalIons | No |
| AdditionalMolecules | No |
| AdditionalSolvent | No |
| Author | F.B. |
| Chains | duplex |
| Comments | - |
| CounterIons | K+Cl- |
| Format | netcdf |
| FrameStep | 1 ps |
| Frames | 1000000 |
| IonicConcentration | 0.15M |
| IonsParameters | Dang |
| Ligands | No |
| NucType | DNA |
| PDB | 1p71 |
| Parts | DNA+protein+ions |
| RMSd_avg | 4.034 |
| RMSd_stdev | 0.648 |
| Rgyr_avg | 20.528 |
| Rgyr_stdev | 0.560 |
| SASA_avg | 7027.909 |
| SASA_stdev | 116.249 |
| SubType | B |
| Temperature | 298K |
| Topology | f1p71A_nowat.prmtop |
| Trajectory | f1p71A_nowat.nc |
| Water | SPCE |
| _id | NAFlex_1p71 |
| altPDB | 1P71 4QJU |
| authors | Ivan 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 |
| dataset | Array |
| date | 2015-04-26 |
| description | DNA-B Duplex Complex ParmBSC1 SPC/E AddedSalt Protein-nuc Flipout-bases |
| forceField | parmBSC1 |
| ionsModel | - |
| moleculeType | Prot-Dna |
| rev_sequence | TGCTTATCAATTTGTTGCA |
| saltConcentration | - |
| sequence | TGCTTATCAATTTGTTGCA |
| soluteAtoms | 4090 |
| soluteCharge | -28 |
| soluteResidues | 225 |
| solventAtoms | - |
| solventResidues | - |
| time | 1,000 |
| totalAtoms | 4090 |
| totalCharge | -28 |
| totalIons | - |
| totalResidues | 225 |
