- Timestamp:
- 09/05/08 11:49:42 (16 years ago)
- Branches:
- master
- Children:
- fafe4d6
- Parents:
- 2ebb8b6
- File:
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- 1 edited
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eyabgn.f
r2ebb8b6 rbd2278d 1 c*********************************************************************2 cThis file contains eyrccr, init_abgn, eyentr, eyabgn3 c 4 cCopyright 2007 Frank Eisenmenger, U.H.E. Hansmann,5 cJan H. Meinke, Sandipan Mohanty6 c 7 cCorrections to ECEPP energy terms due to R. A. Abagyan et al.8 c9 cTwo terms are calculated: eyrccr and eyentr, representing respectively10 cc a term to slightly shift the backbone dihedral angle preferences in11 cthe ECEPP potential slightly away from the helix region, and another12 cterm to estimate the side-chain entropy from a given configuration.13 c 14 c 15 c*********************************************************************1 ! ********************************************************************* 2 ! This file contains eyrccr, init_abgn, eyentr, eyabgn 3 ! 4 ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann, 5 ! Jan H. Meinke, Sandipan Mohanty 6 ! 7 ! Corrections to ECEPP energy terms due to R. A. Abagyan et al. 8 ! 9 ! Two terms are calculated: eyrccr and eyentr, representing respectively 10 ! c a term to slightly shift the backbone dihedral angle preferences in 11 ! the ECEPP potential slightly away from the helix region, and another 12 ! term to estimate the side-chain entropy from a given configuration. 13 ! 14 ! 15 ! ********************************************************************* 16 16 real*8 function eyrccr(nml) 17 17 include 'INCL.H' … … 29 29 endif 30 30 et=0.0 31 cprint *,'***********'31 ! print *,'***********' 32 32 do i=istres,indres 33 33 mynm=seq(i) 34 34 call tolost(mynm) 35 35 if ((mynm.eq.'val').or.(mynm.eq.'ile').or. 36 #(mynm.eq.'thr')) then36 & (mynm.eq.'thr')) then 37 37 rsscl=1.0 38 38 else … … 40 40 endif 41 41 et=et+rsscl*(1.0-sin(vlvr(ipsi(i)))) 42 cprint *,' contribution = ',rsscl*(1.0-sin(vlvr(ipsi(i))))43 cprint *,'obtained using scale ',rsscl,' and angle ',44 c# vlvr(ipsi(i))42 ! print *,' contribution = ',rsscl*(1.0-sin(vlvr(ipsi(i)))) 43 ! print *,'obtained using scale ',rsscl,' and angle ', 44 ! # vlvr(ipsi(i)) 45 45 enddo 46 cprint *,'abagyan dihedral term = ',et47 cprint *,'***********'46 ! print *,'abagyan dihedral term = ',et 47 ! print *,'***********' 48 48 eyrccr=et 49 49 return … … 56 56 dimension xarea(nrsty),estrg(nrsty) 57 57 character mynm*4 58 cprint *,'Initialization of Abagyan entropic term'59 cMaximum accessible surface areas for different residue types58 ! print *,'Initialization of Abagyan entropic term' 59 ! Maximum accessible surface areas for different residue types 60 60 data (xarea(i),i=1,nrsty)/ 61 c1 2 3 4 562 #117.417 , 244.686 , 245.582 , 146.467 , 144.485 ,63 c6 7 8 9 1064 #144.192 , 142.805 , 147.568 , 183.103 , 177.094 ,65 c11 12 13 14 1566 #186.293 , 83.782 , 187.864 , 187.864 , 187.864 ,67 c16 17 18 19 2068 #187.864 , 160.887 , 161.741 , 184.644 , 179.334 ,69 c21 22 23 24 2570 #209.276 , 209.276 , 203.148 , 208.902 , 153.124 ,71 c26 27 28 29 3072 #153.973 , 153.037 , 158.695 , 157.504 , 157.504 ,73 c31 32 33 34 3574 #119.786 , 146.488 , 238.641 , 223.299 , 160.283 /75 cEntropic contribution for maximally exposed residue61 ! 1 2 3 4 5 62 & 117.417 , 244.686 , 245.582 , 146.467 , 144.485 , 63 ! 6 7 8 9 10 64 & 144.192 , 142.805 , 147.568 , 183.103 , 177.094 , 65 ! 11 12 13 14 15 66 & 186.293 , 83.782 , 187.864 , 187.864 , 187.864 , 67 ! 16 17 18 19 20 68 & 187.864 , 160.887 , 161.741 , 184.644 , 179.334 , 69 ! 21 22 23 24 25 70 & 209.276 , 209.276 , 203.148 , 208.902 , 153.124 , 71 ! 26 27 28 29 30 72 & 153.973 , 153.037 , 158.695 , 157.504 , 157.504 , 73 ! 31 32 33 34 35 74 & 119.786 , 146.488 , 238.641 , 223.299 , 160.283 / 75 ! Entropic contribution for maximally exposed residue 76 76 data (estrg(i),i=1,nrsty)/ 77 c1ala 2arg 3arg+ 4asn 5asp78 #0.0 , 2.13 , 2.13 , 0.81 , 0.61 ,79 c6asp- 7cys 8cyss 9gln 10glu80 #0.61 , 1.14 , 1.14 , 2.02 , 1.65 ,81 c11glu- 12gly 13his 14hise 15hisd82 #1.65 , 0.0 , 0.99 , 0.99 , 0.99 ,83 c16his+ 17hyp 18hypu 19ile 20leu84 #0.99 , 0.99 , 0.99 , 0.75 , 0.75 ,85 c21lys 22lys+ 23met 24phe 25cpro86 #2.21 , 2.21 , 1.53 , 0.58 , 0.0 ,87 c26pro 27cpru 28prou 29pron 30pro+88 #0.0 , 0.0 , 0.0 , 0.0 , 0.0 ,89 c31ser 32thr 33trp 34tyr 35val90 #1.19 , 1.12 , 0.97 , 0.99 , 0.50 /77 ! 1ala 2arg 3arg+ 4asn 5asp 78 & 0.0 , 2.13 , 2.13 , 0.81 , 0.61 , 79 ! 6asp- 7cys 8cyss 9gln 10glu 80 & 0.61 , 1.14 , 1.14 , 2.02 , 1.65 , 81 ! 11glu- 12gly 13his 14hise 15hisd 82 & 1.65 , 0.0 , 0.99 , 0.99 , 0.99 , 83 ! 16his+ 17hyp 18hypu 19ile 20leu 84 & 0.99 , 0.99 , 0.99 , 0.75 , 0.75 , 85 ! 21lys 22lys+ 23met 24phe 25cpro 86 & 2.21 , 2.21 , 1.53 , 0.58 , 0.0 , 87 ! 26pro 27cpru 28prou 29pron 30pro+ 88 & 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 89 ! 31ser 32thr 33trp 34tyr 35val 90 & 1.19 , 1.12 , 0.97 , 0.99 , 0.50 / 91 91 do i=1,mxrs 92 92 rsstrg(i)=0.0 … … 100 100 do j=1,nrsty 101 101 if (rsnmcd(j).eq.mynm) imytyp=j 102 cprint *,'comparing ',mynm,' with ',rsnmcd(j),imytyp102 ! print *,'comparing ',mynm,' with ',rsnmcd(j),imytyp 103 103 enddo 104 104 if (imytyp.eq.0) then … … 109 109 rsstrg(i)=estrg(imytyp)/xarea(imytyp) 110 110 endif 111 cprint *,'residue ',i,seq(i),' type ',imytyp112 cprint *, 'strength for residue ',i,seq(i),' is ',rsstrg(i)111 ! print *,'residue ',i,seq(i),' type ',imytyp 112 ! print *, 'strength for residue ',i,seq(i),' is ',rsstrg(i) 113 113 enddo 114 114 print *, 'initialized Abagyan corrections to ECEPP force field' … … 129 129 indres=irsml2(nml) 130 130 endif 131 cprint *,'residue range ',istres,indres132 cprint *,'for molecule ',nml131 ! print *,'residue range ',istres,indres 132 ! print *,'for molecule ',nml 133 133 do i=istres, indres 134 134 aars=surfres(i) 135 135 strh=rsstrg(i) 136 cThe maximal burial entropies were estimated at temperature 300k137 cThe values in the array estrg are k_B * T (=300k) * Entropy138 cPresently we need it at temperature 1/beta, so we need to139 cmultiply the strengths in estrg with (1/beta)/(300 kelvin)140 c300 kelvin is approximately 0.59576607 kcal/mol.136 ! The maximal burial entropies were estimated at temperature 300k 137 ! The values in the array estrg are k_B * T (=300k) * Entropy 138 ! Presently we need it at temperature 1/beta, so we need to 139 ! multiply the strengths in estrg with (1/beta)/(300 kelvin) 140 ! 300 kelvin is approximately 0.59576607 kcal/mol. 141 141 eentr=eentr+aars*strh/(0.59576607*beta) 142 cprint *,'contribution = ',aars*strh/(0.59576607*beta)143 cprint *,'residue, exposed area = ',i,aars144 cprint *,'strength = ',strh,' for residue index = ',i145 cprint *,'beta = ',beta142 ! print *,'contribution = ',aars*strh/(0.59576607*beta) 143 ! print *,'residue, exposed area = ',i,aars 144 ! print *,'strength = ',strh,' for residue index = ',i 145 ! print *,'beta = ',beta 146 146 enddo 147 cprint *,'abagyan entropic term = ',eentr147 ! print *,'abagyan entropic term = ',eentr 148 148 eyentr=eentr 149 149 return … … 153 153 include 'INCL.H' 154 154 eyabgn=eyrccr(nml)+eyentr(nml) 155 cprint *,'Abagyan term = ',eyabgn155 ! print *,'Abagyan term = ',eyabgn 156 156 return 157 157 end
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