N-[2-(methylamino)ethyl]-5-isoquinolinesulfonamide (IQS) 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	34
Molecule charge (simulated)	1
System number of atoms	1411
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	0.81	0.82	0.82	0.82	0.83	0.84	0.84	0.84	0.85	0.85	0.85	0.85	0.86	0.86	0.86
# Exchanges	4077	4097	4133	4166	4162	4174	4201	4220	4260	4269	4273	4241	4308	4324	4316
Avg. # Exchanges	0.82	0.82	0.83	0.83	0.83	0.83	0.84	0.84	0.85	0.85	0.85	0.85	0.86	0.86	0.86

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	1.5271	0.7264
RMSd_exp	1.6628	0.6048
RMSdist_first	0.5956	0.1995
RMSdist_exp	0.7166	0.1680

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.0851	0.1266
RgyrX	2.2157	0.0807
RgyrY	2.7238	0.1265
RgyrZ	2.5837	0.2043

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	1.2155
Standard deviation (Å)	0.6033

Atoms list

Atom name	Fluctuation (Å)
C1	0.693
C2	1.928
C3	2.45
C4	1.748
C5	0.555
C6	0.682
N7	1.668
C8	2.111
C9	1.424
C10	0.223
S	0.65
O1	1.181
O2	1.147
N1'	0.464
C2'	1.033
C3'	1.067
N4'	1.135
C5'	1.72

3D View

Fluctuation Plot