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Ions
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Lipids
CER
CER180
DAPC
DDOPC
DEPC
DHMDMAB
DLIPC
DLPC
DMPC
DMTAP
DOG
DOPC
DOPE
DOPS
DPPC
DPPE
DPPG
DPPGK
DRPC
DSPC
DYPC
GB3
GM1
PAzePCdeprot
PAzePCprot
POPC
POPE
POPG
POPI
POPS
PYPC
SAPI
SAPI24
SAPI25
SDG
SDPE
SLiPC
SLPI
SM16
SM18
SOPC
TLCL_0H
TOCL
CHOL
DCHOL
And
Or
Not
Ranking
0
0.00000905309
0.0000186093
0.0000352658
0.0000455503
0.0000502996
0.000163589
0.000381131
0.0195944
0.0420413
0.054461
0.0611039
0.0626804
0.0807244
0.081993
0.0849389
0.0859115
0.102107
0.113391
0.132788
0.133235
0.141628
0.162628
0.169226
0.170144
0.172355
0.173055
0.178088
0.179072
0.179443
0.187395
0.196398
0.208691
0.213923
0.224588
0.225368
0.227092
0.231777
0.247123
0.274416
0.28555
0.288688
0.292833
0.322823
0.328004
0.328111
0.328638
0.338053
0.341223
0.343143
0.362484
0.367616
0.369256
0.374392
0.378344
0.382198
0.391309
0.394178
0.405781
0.410309
0.414771
0.420216
0.421971
0.422696
0.434241
0.438051
0.442745
0.44398
0.446804
0.460979
0.463021
0.475124
0.480754
0.491606
0.493619
0.495271
0.501882
0.505671
0.508102
0.509958
0.510863
0.514103
0.514482
0.517162
0.521512
0.521908
0.530788
0.531233
0.532304
0.538235
0.547713
0.552643
0.553066
0.553935
0.554286
0.55755
0.55823
0.558392
0.561692
0.566976
0.567166
0.581355
0.583559
0.585368
0.593788
0.601031
0.601582
0.601657
0.609553
0.61295
0.615909
0.616682
0.62326
0.624869
0.627918
0.635108
0.640997
0.641967
0.645994
0.648804
0.657472
0.660026
0.660454
0.661434
0.662002
0.665335
0.667895
0.669228
0.683592
0.684427
0.698076
0.702649
0.74742
0.765471
0.779033
0.792597
0.796621
0.802885
And
Or
Not
Ions
CA
CAL
CL
Cl-
CLA
Cs
K
NA
Na+
NAs
POT
SOD
XCA
XCl
XK
And
Or
Not
By MD simulations set-up
Force field
0
AMOEBA
Berger
Berger (modified to add a repulsive potential onto the ethanolamine hydrogens)
Berger and Modified Höltje model for cholesterol
Berger delivered by Peter Tieleman
Berger lipids + Gromos 53A6
Berger with DMTAP modification by Gurtovenko et al.
Berger-DLPC-13
Berger-DOPE-2004
Berger-DOPE-2018
Berger-DPPC-98
Berger-POPE-2004
Charmm-Drude
Charmm-Drude polarizable2023
Charmm-Drude polarizable; system has been equilibriated using Charmm36
CHARMM36
CHARMM36 (center of mass removed independently for upper leaflet, lower leaflet and water+ions)
CHARMM36 additive force field parameters
CHARMM36 and CHARMM TIP3P
CHARMM36 NBFIX Han
CHARMM36 NBFIX Kim
CHARMM36 noNBFIX
CHARMM36 with ECC-scaled ions
CHARMM36 with incorrect multiplicity in dihedrals and ECC ions
CHARMM36 with NBFIX
CHARMM36 with NBFIX for calcium ions
CHARMM36-LJPME
CHARMM36-UA
CHARMM36m
Chiu Gromos
ECC-CHARMM36
ECC-lipids
ECC-lipids, SPC water model, ECC-ions
ECC-lipids, SPC/E water model, ECC-ions
ECC-lipids, SPCE water model, ECC-ions
GAFFlipid
GROMOS 43A1-S3
GROMOS-CKP
GROMOS-CKP, Berger/Chiu NH3 charges and PME
GROMOS-CKP, GROMOS NH3 charges and PME
GROMOS-CKP-POPG-Tom_Piggot-v1
Lipid14
Lipid14 for lipids and AMBER99SB-ILDN for ions
Lipid14 with Verlet scheme
Lipid17
Lipid17 and Dang ions
Lipid17 and ff99 ions
Lipid17 for lipids and AMBER ff15ipq for ions
Lipid17 for lipids and AMBER ff15ipq for ions
lipid17ecc
MacRog
None
OpenFF
OPLS3e
OPLS4
OPLSAA-compatible Berger-DPPC-06
Orange
Poger GROMOS 53A6_L
Poger GROMOS 53A6_L; Reaction Field for computing electrostatics
Slipids
Slipids for lipids and Kohagen for ions
Slipids for lipids and Smith & Dang for ions
Slipids for lipids, amber for CaCl_2 (default amber ion parameters type C0)
Slipids for lipids, Kohagen for CaCl_2
Slipids for lipids, Kohagen for NaCl
Slipids for lipids, Smith and Dang for NaCl
Slipids with default Amber ions parameters (type C0)
Slipids with ECC-scaled ions (Kohagen)
Slipids with ions by Smith & Dang
Slipids2020
Ulmschneider
And
Or
Not
By properties and quality
Calculated from trajectories after discarding the equilibration time using the codes available at this Github link
Github link
Temperature (K)
Temperature
Area per lipid (nm
2
)
Mean value over the trajectory.
Total order parameter quality (P
total
):
See the definition in the NMRlipids databank manuscript
Headgroup order parameter quality (P
headgroup
):
See the definition in the NMRlipids databank manuscript
Acyl chains order parameter quality (P
tails
):
See the definition in the NMRlipids databank manuscript
Bilayer Thickness (nm):
Calculated from the intersections of lipid and water electron densities.
Form factor quality:
See the definition in the NMRlipids databank manuscript