Entry: NAFlex_2k0v
Nucleic Sequence:
| Sequence | CCTCTGGTCTCC |
| Rev. Sequence | GGAGACCAGAGG |
| Type | DNA |
| SubType | BDNA |
| Chains | duplex |
| Pdb | 2K0V |
| Ligands | no |
MD Simulation >> (Click to expand/shrink)
| Force Field | parmBSC1 |
| Simulated Time | 590 ns |
| Time Step | 1ps |
| Parts | ions + DNA |
| Temperature | 300K |
| Water Model | TIP3P |
| Additional Solvent | No |
| Counter Ions | Na+ |
| Ionic Concentration | Electroneutrality |
| Additional Ions | No |
| Additional Molecules | no |
| Ions Parameters | Dang |
| RMSd | 2.042 (0.331) Å  |
| RMSf |  |
Unified Molecular Modeling (UMM) Metadata
(Click to see full UMM)
(Click to see full UMM)
| AdditionalIons | No |
| AdditionalMolecules | no |
| AdditionalSolvent | No |
| Author | A.P. |
| Chains | duplex |
| Comments | /gpfs/projects/bsc51/bsc51110/BSC1/300_NMR_DATA/2k0v |
| CounterIons | Na+ |
| Format | mdcrd |
| FrameStep | 1ps |
| Frames | 590000 |
| IonicConcentration | Electroneutrality |
| IonsParameters | Dang |
| Ligands | no |
| NucType | DNA |
| PDB | 2k0v |
| Parts | ions + DNA |
| RMSd_avg | 2.042 |
| RMSd_stdev | 0.331 |
| Rgyr_avg | 13.353 |
| Rgyr_stdev | 0.302 |
| SASA_avg | 4334.776 |
| SASA_stdev | 68.627 |
| SubType | BDNA |
| Temperature | 300K |
| Topology | 2k0v.dry.top |
| Trajectory | 2k0v_recenter.trj |
| Water | TIP3P |
| _id | NAFlex_2k0v |
| altPDB | 1A84 1AIO 1IHH 1LU5 2K0T 2K0U 2K0V 3LPV |
| 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 | 0.00000000 1429488000 |
| description | DNA-B Duplex Naked ParmBSC1 TIP3P Electroneutral |
| forceField | parmBSC1 |
| ionsModel | - |
| moleculeType | Dna |
| rev_sequence | GGAGACCAGAGG |
| saltConcentration | - |
| sequence | CCTCTGGTCTCC |
| soluteAtoms | 758 |
| soluteCharge | -22 |
| soluteResidues | 24 |
| solventAtoms | - |
| solventResidues | - |
| time | 590 |
| totalAtoms | 758 |
| totalCharge | -22 |
| totalIons | - |
| totalResidues | 24 |
