CHEM 408 Computational Chem Penn State

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  • Penn State CHEM 408 Spring 2008
    B1 B2 KR REQ REFERENCE OW HW 553.0000 0.9572 HW HW 553.0000 1.5136 C* HC 340.0000 1.0800 C C2 317.0000 1.5220 \"GLY,ASP,GLU\" C C3 317.0000 1.5220 END C CA 469.0000 1.4000 TYR C CB 447.0000 1.4190 GUA C CD 469.0000 1.4000 TYR C CH 317.0000 1.5220 AA
  • Penn State CHEM 408 Spring 2008
    A1 A2 RMIN EPSILON REFERENCE OT OT 3.5360 0.15210 Reiher Ph.D. Harvard. 1985 HT HT 0.4490 0.04598 Reiher Ph.D. Harvard. 1985 HT OT 1.9927 0.08363 Reiher Ph.D. Harvard. 1985
  • Penn State CHEM 408 Spring 2008
    A1 A2 A3 KTHETA THETAEQ REFERENCE HW OW HW 100.0000 104.5200 (from parm89a.dat) HC C* CW 35.0000 126.8000 HC C* CB 35.0000 126.8000 C2 C N 70.0000 116.6000 GLY GELIN C2 C O 80.0000 120.4000 ASN(OL) GELIN C2 C O2 70.0000 117.0000
  • Penn State CHEM 408 Spring 2008
    ATOM MASS REFERENCE BR 79.90 bromine C 12.01 sp2 C carbonyl group CA 12.01 sp2 C pure aromatic (benzene) CB 12.01 sp2 aromatic C, 5&6 membered ring junction CC 12.01 sp2 aromatic C, 5 memb. ring HIS CK 12.01 sp2 C 5 memb.ring in purine
  • Penn State CHEM 408 Spring 2008
    T1 T2 T2 KS TYPE1 TYPE2 TYPE3 REMARK cp cp cp 0.450 55.800 60.000 60.000 \"Allinger, MM2 (1991)\" cz cp cp 0.450 53.000 0.000 0.000 \"Allinger, MM2 (1991)\" cp cz cz 0.550 80.000 0.000 0.000 \"Allinger, MM2 (1991)\" cp cz cp 0.400 67.000 0.000 0.000 \"Allin
  • Penn State CHEM 408 Spring 2008
    T1 T2 T3 T4 KOMEGA OMEGAEQ REFERENCE CPB CPA NPH CPA 20.8000 0.0000 \" ALLOW HEM ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)\" CPB * * C 90.0000 0.0000 \" ALLOW HEM ! Heme (6-liganded): substituen
  • Penn State CHEM 408 Spring 2008
    A1 A2 A3 KTHETA THETAEQ REFERENCE C C2 C2 63.0000 112.4000 GLU C C2 CH 63.0000 112.4000 ASP C C2 JQ 63.0000 112.4000 GLU OPLS (JTR 12-11-85) C C2 JZ 63.0000 112.4000 ASP OPLS (JTR 12-11-85) C C2 N 80.0000 110.3000 GLY WORK DONE ON 6/23/82 C C2 N3 8
  • Penn State CHEM 408 Spring 2008
    B1 B2 KR REQ REFERENCE C C 450.0000 1.3800 \"J. Comput. Chem. 4, 187 (1983)\" C CH1E 405.0000 1.5200 \"J. Comput. Chem. 4, 187 (1983)\" C CH2E 405.0000 1.5200 \"J. Comput. Chem. 4, 187 (1983)\" C CH3E 405.0000 1.5200 \"J. Comput. Chem. 4, 187 (1983)\" C CH3E
  • Penn State CHEM 408 Spring 2008
    T1 T2 T3 T4 MULT HALF_VN GAMMA N C CT1 NH1 C 1 0.200000 180.000000 1 \"http:/www.pharmacy.umaryland.edu/~alex/research.html\" C CT2 NH1 C 1 0.200000 180.000000 1 \"http:/www.pharmacy.umaryland.edu/~alex/research.html\" C N CP1 C 1
 
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