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amino_acid_reduced_alphabet's Introduction

MJ96 Matrix

Optimal reduced alphabets and RMSD from original

CMFILVWYAGTSNQDEHRKP       483.3916 
CMFILVWY AGTSNQDEHRKP       75.8647
CMVWY FIL AGTSNQDEHRKP      41.3897
CMVWY FIL AGTHP SNQDERK     24.8116
CMVWY FIL AH GTSNQRP DEK    18.8571
CY MVW FIL AH GTSQRP NDE K  10.9412
CY MVW FIL AH GTP SNQR DE K  8.8100

It is worth noting that the optimal five bead is very nearly that of Cieplak's.

Using the RMSD from the full matrix calculation:

CMVWY FIL AH GTSQRP NDEK 0.2897

[[ 4.969  5.973  3.739  3.159  2.654]
 [ 5.973  7.054  4.625  3.991  3.412]
 [ 3.739  4.625  2.647  2.122  1.783]
 [ 3.159  3.991  2.122  1.786  1.497]
 [ 2.654  3.412  1.782  1.497  1.357]]

The optimal four-bead interaction matrix in units of -RT

[[ 4.969  5.973  3.473  2.812]
 [ 5.973  7.054  4.312  3.612]
 [ 3.473  4.312  2.214  1.706]
 [ 2.812  3.612  1.706  1.492]]

The optimal five-bead interaction matrix in units of -RT

[[ 4.969  5.973  3.739  3.113  2.593]
 [ 5.973  7.054  4.625  3.932  3.357]
 [ 3.739  4.625  2.647  2.099  1.723]
 [ 3.113  3.932  2.099  1.758  1.440]
 [ 2.593  3.357  1.723  1.440  1.249]]

Interaction matrices from Table 2 of [Abhinav]:

PAM_Koisol_2004
AGTSNQDEHRKP W YF MIVL C 
[[ 1.722  3.272  3.517  3.502  2.835]
 [ 3.272  5.060  5.410  5.660  4.950]
 [ 3.517  5.410  5.688  5.928  4.980]
 [ 3.502  5.660  5.928  6.221  5.320]
 [ 2.835  4.950  4.980  5.320  5.440]] 
65.1322997396

Chemical_prop
IVL FYWH KRDE GACS TMNQP 
[[ 6.508  5.442  3.182  4.302  4.097]
 [ 5.442  4.815  2.850  3.595  3.558]
 [ 3.182  2.850  1.443  1.689  1.754]
 [ 4.303  3.595  1.689  2.721  2.450]
 [ 4.097  3.558  1.754  2.450  2.411]] 
163.004959792

Li_2003
CFYW MLIV G PATS NHQEDRK 
[[ 5.294  5.709  3.430  3.504  3.139]
 [ 5.709  6.221  3.678  3.816  3.297]
 [ 3.430  3.678  2.240  2.020  1.604]
 [ 3.504  3.816  2.020  1.990  1.685]
 [ 3.139  3.297  1.604  1.685  1.651]] 
64.6189559357

WAG_Koisol_2004
AGTSNQDEHRKP CV IML FY W 
[[ 1.722  2.978  3.629  3.517  3.272]
 [ 2.978  5.220  5.695  5.218  5.060]
 [ 3.629  5.695  6.479  6.085  5.823]
 [ 3.517  5.218  6.085  5.688  5.410]
 [ 3.272  5.060  5.823  5.410  5.060]] 
61.9505122685

Wang_Wang_1999
CMIFLYWV AHT GP QNRSK DE 
[[ 5.733  3.921  3.588  3.178  2.947]
 [ 3.921  2.466  2.120  1.834  1.870]
 [ 3.587  2.120  1.933  1.559  1.350]
 [ 3.178  1.834  1.559  1.381  1.722]
 [ 2.947  1.870  1.350  1.722  1.040]] 
54.3794870699

Cieplak_2001
LFI MVWCY HA TGPRQSNED K 
[[ 7.054  5.973  4.625  3.816  3.247]
 [ 5.973  4.969  3.739  3.014  2.442]
 [ 4.625  3.739  2.647  2.059  1.330]
 [ 3.816  3.014  2.059  1.675  1.228]
 [ 3.247  2.442  1.330  1.228  0.120]] 
19.9558481388

Wang_Wang_2002
CMFI LVWY AGTS NQDE HPRK 
[[ 6.007  5.725  3.732  3.130  3.445]
 [ 5.725  5.475  3.554  3.069  3.430]
 [ 3.732  3.554  2.109  1.666  1.772]
 [ 3.130  3.069  1.666  1.434  1.772]
 [ 3.445  3.430  1.772  1.772  1.532]] 
66.2149421875

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