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Entry: NAFlex_TF_1hlv_17_wholeB
Nucleic Acid Data:
Sequence
GCCTTCGTTGGATGCGXGATT
Rev. Sequence
AATCCCGCATCCAACGAAGGC
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-Jun-08
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
3.086
RMSd_stdev
0.303
Rgyr_avg
21.253
Rgyr_stdev
0.508
SASA_avg
14552.806
SASA_stdev
403.757
SubType
B
Temperature
300K
Topology
whole.pdb
Trajectory
whole.xtc
Water
TIP3P
_id
NAFlex_TF_1hlv_17_wholeB
dataset
Array
date
2022-Jun-08
description
-B Duplex Naked TIP3P Electroneutral
forceField
parmBSC1
ionsModel
-
moleculeType
Prot
rev_sequence
AATCCCGCATCCAACGAAGGC
saltConcentration
-
sequence
GCCTTCGTTGGATGCGXGATT
soluteAtoms
3525
soluteCharge
-
soluteResidues
173
solventAtoms
-
solventResidues
-
time
200
totalAtoms
3525
totalCharge
-
totalIons
-
totalResidues
173
Quality Control
RMSd
3.086 (0.303) Å
Rgyr
21.253 (0.508) Å
SASA
14552.806 (403.757) Ų
RMSf
Trajectory Analyses >>
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