4-[(6-amino-4-pyrimidinyl)amino]benzenesulfonamide (U55) 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	29
Molecule charge (simulated)	0
System number of atoms	1526
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	0.73	0.74	0.76	0.78	0.79	0.81	0.82	0.82	0.83	0.84	0.84	0.85	0.85	0.86	0.86
# Exchanges	3699	3772	3814	3836	3966	4039	4087	4127	4124	4196	4200	4192	4272	4277	4264
Avg. # Exchanges	0.74	0.75	0.76	0.77	0.79	0.81	0.82	0.83	0.82	0.84	0.84	0.84	0.85	0.86	0.85

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	1.1104	0.3033
RMSd_exp	1.0643	0.3442
RMSdist_first	0.3785	0.1169
RMSdist_exp	0.3764	0.1398

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.8003	0.0538
RgyrX	3.4437	0.0650
RgyrY	2.6830	0.0557
RgyrZ	3.1341	0.0526

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.8073
Standard deviation (Å)	0.4300

Atoms list

Atom name	Fluctuation (Å)
N17	0.972
C11	0.483
N12	0.472
C13	0.614
N14	0.588
C16	0.458
C15	0.293
N18	0.65
C01	0.468
C06	1.196
C05	1.192
C02	1.31
C03	1.253
C04	0.183
S07	0.244
O08	1.441
O09	1.291
N10	1.423

3D View

Fluctuation Plot