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Entry: NAFlex_TF_6f57_14_wholeB
Nucleic Acid Data:
Sequence
AGAGCGCATG
Rev. Sequence
CATXCGCTCTX
Type
Prot+DNA
SubType
B
Chains
duplex
Pdb
-
Ligands
No
Keywords
-B Duplex Naked TIP3P Electroneutral
MD Simulation >>
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Simulation Metadata
Force Field
parmBSC1
Simulation Date
2022-Jul-26
Simulated Time
200 ns
Time Step
2 ps
Parts
Prot+DNA
Temperature
300K
Water
TIP3P
Additional Solvent
No
Counter Ions
K+Cl-
Ionic Concentration
Electroneutrality
Additional Ions
150 mM
Additional Molecules
No
Ions Parameters
Dang
Unified Molecular Modeling (UMM) Metadata
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full
UMM)
Simulation Metadata (UMM)
AdditionalIons
150 mM
AdditionalMolecules
No
AdditionalSolvent
No
Author
M.W.
Chains
duplex
Comments
Milosz MSCA
CounterIons
K+Cl-
Format
xtc
FrameStep
2 ps
Frames
250
IonicConcentration
Electroneutrality
IonsParameters
Dang
Ligands
No
NucType
Prot+DNA
PDB
-
Parts
Prot+DNA
RMSd_avg
9.223
RMSd_stdev
7.119
Rgyr_avg
28.664
Rgyr_stdev
3.668
SASA_avg
18524.021
SASA_stdev
1305.011
SubType
B
Temperature
300K
Topology
whole.pdb
Trajectory
whole.xtc
Water
TIP3P
_id
NAFlex_TF_6f57_14_wholeB
dataset
Array
date
2022-Jul-26
description
-B Duplex Naked TIP3P Electroneutral
forceField
parmBSC1
ionsModel
-
moleculeType
Prot
rev_sequence
CATXCGCTCTX
saltConcentration
-
sequence
AGAGCGCATG
soluteAtoms
5282
soluteCharge
-
soluteResidues
306
solventAtoms
-
solventResidues
-
time
200
totalAtoms
5282
totalCharge
-
totalIons
-
totalResidues
306
Quality Control
RMSd
9.223 (7.119) Å
Rgyr
28.664 (3.668) Å
SASA
18524.021 (1305.011) Ų
RMSf
Trajectory Analyses >>
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