Entry: NAFlex_2hkb
Nucleic Sequence:
| Sequence | CTCGGCGCCATC |
| Rev. Sequence | GATGGCGCCGAG |
| Type | DNA |
| SubType | BDNA |
| Chains | duplex |
| Pdb | 2HKB |
| 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 | 2.593 (0.508) 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/2hkb |
| CounterIons | Na+ |
| Format | mdcrd |
| FrameStep | 1ps |
| Frames | 590000 |
| IonicConcentration | Electroneutrality |
| IonsParameters | Dang |
| Ligands | no |
| NucType | DNA |
| PDB | 2hkb |
| Parts | ions + DNA |
| RMSd_avg | 2.593 |
| RMSd_stdev | 0.508 |
| Rgyr_avg | 13.292 |
| Rgyr_stdev | 0.287 |
| SASA_avg | 4330.472 |
| SASA_stdev | 67.966 |
| SubType | BDNA |
| Temperature | 300K |
| Topology | 2hkb.dry.top |
| Trajectory | 2hkb_recenter.trj |
| Water | TIP3P |
| _id | NAFlex_2hkb |
| altPDB | 1AX6 2HKB 2HKC 2MAV 2Z2G 2Z2H |
| 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 | GATGGCGCCGAG |
| saltConcentration | - |
| sequence | CTCGGCGCCATC |
| soluteAtoms | 757 |
| soluteCharge | -22 |
| soluteResidues | 24 |
| solventAtoms | - |
| solventResidues | - |
| time | 590 |
| totalAtoms | 757 |
| totalCharge | -22 |
| totalIons | - |
| totalResidues | 24 |
