Dear all,
I am facing troubles in mmpbsa calculation of a protein ligand system, the
delta G value is hugely possitive ..
Energy Component Average Std. Dev. Std. Err. of
Mean
-------------------------------------------------------------------------------
BOND 10428.3213 93.6642
31.2214
ANGLE 23704.4713 53.7951
17.9317
DIHED 38663.6749 77.2044
25.7348
VDWAALS -22904.3818 64.5204
21.5068
EEL -208380.0311 271.1143
90.3714
1-4 VDW 50751.3083 773.8533
257.9511
1-4 EEL 124292.5019 163.7082
54.5694
EPB -34799.7615 211.6926
70.5642
ENPOLAR 718.4198 2.7619
0.9206
G gas 16555.8648 780.9280
260.3093
G solv -34081.3417 209.3751
69.7917
TOTAL -17525.4769 740.0495
246.6832
Receptor:
Energy Component Average Std. Dev. Std. Err. of
Mean
-------------------------------------------------------------------------------
BOND 10393.6746 97.2016
32.4005
ANGLE 23624.7843 54.1698
18.0566
DIHED 38567.7552 76.3694
25.4565
VDWAALS -22841.4257 64.1243
21.3748
EEL -208147.4289 273.5621
91.1874
1-4 VDW 10876.5611 45.9864
15.3288
1-4 EEL 124099.1216 163.4024
54.4675
EPB -34822.1131 207.8732
69.2911
ENPOLAR 719.8613 2.6703
0.8901
G gas -23426.9578 306.0712
102.0237
G solv -34102.2518 205.6683
68.5561
TOTAL -57529.2096 167.8521
55.9507
Ligand:
Energy Component Average Std. Dev. Std. Err. of
Mean
-------------------------------------------------------------------------------
BOND 34.6467 7.2570
2.4190
ANGLE 79.6870 7.6537
2.5512
DIHED 95.9196 3.4456
1.1485
VDWAALS -4.5243 2.8538
0.9513
EEL -174.6294 13.6975
4.5658
1-4 VDW 7919.4752 760.3606
253.4535
1-4 EEL 198.6071 6.4554
2.1518
EPB -84.2920 5.3367
1.7789
ENPOLAR 4.9870 0.0519
0.0173
G gas 8149.1819 765.9106
255.3035
G solv -79.3050 5.3177
1.7726
TOTAL 8069.8769 766.2696
255.4232
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of
Mean
-------------------------------------------------------------------------------
BOND -0.0000 0.0000
0.0000
ANGLE -0.0000 0.0000
0.0000
DIHED 0.0000 0.0000
0.0000
VDWAALS -58.4318 3.0394
1.0131
EEL -57.9728 15.9504
5.3168
1-4 VDW 31955.2720 0.8193
0.2731
1-4 EEL -5.2267 0.1454
0.0485
EPB 106.6436 10.7497
3.5832
ENPOLAR -6.4285 0.1968
0.0656
EDISPER 0.0000 0.0000
0.0000
DELTA G gas 31833.6407 14.5462
4.8487
DELTA G solv 100.2151 10.6462
3.5487
DELTA TOTAL 31933.8558 7.3172
2.4391
Any suggestions from your side..
Thanking you
*Rakesh Kumar Roy,*
*Junior Research Fellow,*
Department Of Applied Chemistry,
IIT (ISM) Dhanbad,
Dhanbad-826004, Jharkhand, INDIA.
Contact no. 8709383084, 8877544146
email- royrakesh8900.gmail.com
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Received on Sun Jan 09 2022 - 22:00:02 PST
