1-tert-butyl-3-(4-chloro-phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine (PP2) 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	38
Molecule charge (simulated)	1
System number of atoms	1505
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	0.86	0.86	0.86	0.86	0.87	0.87	0.87	0.87	0.87	0.88	0.88	0.88	0.89	0.89	0.89
# Exchanges	4271	4283	4284	4324	4315	4320	4387	4364	4353	4370	4380	4407	4432	4410	4445
Avg. # Exchanges	0.85	0.86	0.86	0.86	0.86	0.86	0.88	0.87	0.87	0.87	0.88	0.88	0.89	0.88	0.89

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.8303	0.2685
RMSd_exp	1.3284	0.1499
RMSdist_first	0.3399	0.0892
RMSdist_exp	0.7499	0.0350

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.3701	0.0265
RgyrX	3.1610	0.0425
RgyrY	2.0462	0.0402
RgyrZ	2.9209	0.0458

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.5110
Standard deviation (Å)	0.4105

Atoms list

Atom name	Fluctuation (Å)
C	0.209
C1	0.456
N	0.298
C2	0.209
C3	0.163
C4	0.346
N1	0.355
N2	0.219
C5	0.218
C6	0.54
C7	0.54
C8	0.214
C9	0.541
C10	0.541
C11	0.153
C12	1.481
C13	1.422
C14	1.491
N3	0.44
CL	0.457
N4	0.437

3D View

Fluctuation Plot