MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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Processing Stage		Template	Semi-Empirical QM (QM0)	DFT QM (QM1)	DFT Hessian QM (QM2)
Calculation		None	Energy Minization	Energy Minization	Hessian
Level of Theory		None	Semi-Empirical / SCF	DFT (B3LYP/6-31G*)	DFT (B3LYP/6-31G*)
Default Size Limit (Atoms)		2000	500	50	40
Content of MD Topology
Charges Derived From		None	MOPAC	Merz-Singh-Kollman	Merz-Singh-Kollman
Geometry		User Provided	Optimized	Optimized	Optimized
Non-Bonded Interactions	Bonds	Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.			Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
	Angles
	Dihedrals

Data

Current Processing State	Completed
Total Processing Time	NA (hh:mm:ss)

Molecule Information
Molecular Dynamics (MD) Files

Molecule Information


Molecule Type	lipid
Residue Name (RNME)	POPC
Formula	None
IUPAC InChI Key	None
IUPAC InChI	None
IUPAC Name
Common Name
Canonical SMILES (Daylight)	NULL
Number of atoms	134
Net Charge	0
Forcefield	multiple
Molecule ID	1506
Visibility	Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version	54A7 (IFP54A7.dat / 54A7.ifp)
Upload Date	2010-07-08 11:44:56
Literature Reference	Link

Affiliated Pre-Equilibrated Systems

Author	Name	Description	Link
David Poger	POPC bilayer	Hydrated 128-POPC bilayer	Link
Megan O'Mara	P-gp with NCP, ATP in a Cholesterol & POPC bilayer ...	P-gp with NCP, ATP in a Cholesterol & POPC bilayer ...	Link
ZhiGuang Jia, Megan L. O'Mara, ...	Vancomycin and lipid II forms 2:2 complexes in POPC membrane ...	Vancomycin spontenoursly attac ...	Link
Megan L. O'Mara	ATP-bound P-gp inward facing, membrane-embedded conformation, Run B ...	P-gp with Mg2+ and ATP in a PO ...	Link
Megan L. O'Mara	Membrane-embedded P-gp with AT ...	P-gp with Mg2+ and ATP in a PO ...	Link
Megan L. O'Mara	ATP-bound P-gp asymmetric membrane-embedded conformation, Run C ...	P-gp with Mg2+ and ATP in a PO ...	Link
Megan L. O'Mara	ATP-bound P-gp asymmetric membrane-embedded conformation, Run C ...	P-gp with Mg2+ and ATP in a PO ...	Link
ZG Jia, ML O'Mara, J Zuegg, MA Cooper, AE Mark ...	Lipid II in POPC membrane	System contain 3 lipid II and 125 POPC molocule ...	Link

Topology History

Other conformers for this molecule (601-633 of 633)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol^-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol^-1 of the minimum energy.

Compare All Topologies (633)RMSD Matrix (633)

Molid	Formula >	Iupac	Common Name	Atoms	Charge	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1)	Compare
17402	None	-	-	16	-1	Manual	Public	N/A	Compare with
17434	None	-	-	21	-1	Manual	Public	N/A	Compare with
1570	None	-	-	125	0	Manual*	Public	N/A	Compare with
1646	None	-	-	3	0	Manual*	Public	N/A	Compare with
17166	None	-	-	27	0	Manual	Public	N/A	Compare with
17198	None	-	-	26	1	Manual	Public	N/A	Compare with
17351	None	-	-	15	0	Manual	Public	N/A	Compare with
164	None	-	-	27	1	Manual*	Public	N/A	Compare with
17383	None	-	-	23	0	Manual	Public	N/A	Compare with
567	None	-	-	10	0	Manual*	Public	N/A	Compare with
17536	None	-	-	24	0	Manual	Public	N/A	Compare with
17417	None	-	-	21	0	Manual	Public	N/A	Compare with
17449	None	-	-	23	0	Manual	Public	N/A	Compare with
1550	None	-	-	24	0	Manual*	Public	N/A	Compare with
1589	None	-	-	131	0	Manual*	Public	N/A	Compare with
17181	None	-	-	23	0	Manual	Public	N/A	Compare with
17213	None	-	-	29	0	Manual	Public	N/A	Compare with
17366	None	-	-	29	0	Manual	Public	N/A	Compare with
203	None	-	-	22	0	Manual*	Public	N/A	Compare with
17398	None	-	-	21	0	Manual	Public	N/A	Compare with
17519	None	-	-	28	0	Manual	Public	N/A	Compare with
583	None	-	-	15	0	Manual*	Public	N/A	Compare with
17551	None	-	-	15	-1	Manual	Public	N/A	Compare with
6458	None	-	-	13	0	Manual	Public	N/A	Compare with
17162	None	-	-	23	0	Manual	Public	N/A	Compare with
17283	None	-	-	23	0	Manual	Public	N/A	Compare with
17315	None	-	-	32	0	Manual	Public	N/A	Compare with
17468	None	-	-	31	0	Manual	Public	N/A	Compare with
17500	None	-	-	25	0	Manual	Public	N/A	Compare with
1651	None	-	-	10	0	Manual*	Public	N/A	Compare with
2921	None	-	-	75	-2	Manual	Public	N/A	Compare with
17232	None	-	-	27	0	Manual	Public	N/A	Compare with
17264	None	-	-	17	0	Manual	Public	N/A	Compare with