7-(1-ethyl-propyl)-7h-pyrrolo-[3,2-f]quinazoline-1,3-diamine (GW3) Summary

TRAJECTORIES

METADATA

Parameter	Value
Method	HamiltonianREMD
Number of MD replicas	16
Length of the MD simulations (ns)	10
Number of steps between exchanges	100
Force Field	General Amber Force Field (GAFF)
Charge scheme	Semi-Empirical (AM1)
REMD Progression	Geometric Progression
Initial (low) temperature (K) / Scaling factor	298 / 1
Final (high) temperature (K) / Scaling factor	498 / 0.59
Molecule number of atoms	39
Molecule charge (simulated)	0
System number of atoms	1536
Box size in simulations (nm)	0.8
Solvent model	TIP3P
Box type in simulations	Octahedron
MD ensemble	NVT

3D View

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REMD stats

Open Replica Exchange chart

	1-2	2-3	3-4	4-5	5-6	6-7	7-8	8-9	9-10	10-11	11-12	12-13	13-14	14-15	15-16
Probabilities	0.85	0.86	0.86	0.85	0.86	0.86	0.87	0.87	0.87	0.88	0.88	0.88	0.88	0.88	0.89
# Exchanges	4211	4246	4274	4298	4291	4325	4348	4332	4381	4359	4397	4422	4418	4418	4423
Avg. # Exchanges	0.84	0.85	0.85	0.86	0.86	0.87	0.87	0.87	0.88	0.87	0.88	0.88	0.88	0.88	0.88

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.4785	0.0853
RMSd_exp	0.4133	0.1554
RMSdist_first	0.3421	0.0928
RMSdist_exp	0.2848	0.1177

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.4176	0.0536
RgyrX	3.2438	0.0760
RgyrY	3.1342	0.0552
RgyrZ	1.7349	0.0448

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.2944
Standard deviation (Å)	0.2317

Atoms list

Atom name	Fluctuation (Å)
C1	0.14
C2	0.11
C3	0.144
N4	0.171
C5	0.163
N6	0.173
N7	0.294
C8	0.23
C9	0.235
C12	0.178
C13	0.157
C14	0.223
C15	0.237
N16	0.191
N19	0.286
C25	0.181
C27	0.479
C30	0.948
C34	0.426
C37	0.923

3D View

Fluctuation Plot