Upload 11-04-2006 13:17 (Day-Month-Year, Paris time)
Firstname Julien
Lastname Pecher
Institute UFR de pharmacie, UPJV
City Amiens
Country FRANCE
Molecule keywords
CYM | C4H7NOS | Thio-methyl | Cysteine derivative | Modified aminoacid |
Abstract
Number of Tripos mol2 file(s) provided by the author(s) 1
Contain charge values & information about molecular topology
No | Name | Download | Wikipedia | 3D Display 1 | 3D Display 2 |
---|---|---|---|---|---|
1 | Central fragment of S-methyl-L-cysteine | ![]() |
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File(s) provided to the PDB format
No | Molecule name | Conformation No | Reorientation procedure | Mol. orientation No | Download | Wikipedia |
---|---|---|---|---|---|---|
1 | S-methyl-L-cysteine dipeptide | 2 | QM Reorient Algo GAUSSIAN | 1 | ![]() |
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Information regarding Quantum Calculations
Geometry optimization
Program 1 GAUSSIAN 1998
Theory level 1 HF
More information 1 Opt=Tight
Basis set 1 6-31G**
Molecular electrostatic potential computation
Program 2 GAUSSIAN 1998
Theory level 2 DFT B3LYP
More information 2 IOp(6/33=2) SCRF(IEFPCM,Solvent=Ether)
Basis set 2 cc-pVTZ
Algorithm CONNOLLY SURFACE
Program RESP
Number of stage(s) 2
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