(4s-trans)-4-(amino)-5,6-dihydro-6-methyl-4h-thieno (2,3-b)thiopyran-2-sulfonamide-7,7-dioxide (PTS) 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	30
Molecule charge (simulated)	1
System number of atoms	1392
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	0.72	0.74	0.76	0.77	0.78	0.79	0.80	0.81	0.82	0.82	0.83	0.83	0.84	0.84	0.84
# Exchanges	3585	3679	3754	3842	3885	3961	3945	4025	4107	4112	4122	4101	4192	4262	4192
Avg. # Exchanges	0.72	0.74	0.75	0.77	0.78	0.79	0.79	0.81	0.82	0.82	0.82	0.82	0.84	0.85	0.84

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.7144	0.4324
RMSd_exp	0.7471	0.2438
RMSdist_first	0.2384	0.0952
RMSdist_exp	0.2747	0.0501

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.0979	0.0256
RgyrX	2.7776	0.0300
RgyrY	2.7686	0.0255
RgyrZ	1.9530	0.0166

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.4139
Standard deviation (Å)	0.4532

Atoms list

Atom name	Fluctuation (Å)
S1	0.222
C2	0.152
C3	0.18
C4	0.169
C5	0.179
C6	0.174
C7	0.166
S8	0.096
C9	0.159
S10	0.178
O11	1.358
O12	1.369
N13	1.421
N14	0.314
C15	0.378
O16	0.262
O17	0.259

3D View

Fluctuation Plot