Upload 11-04-2006 10:37 (Day-Month-Year, Paris time)
Information about the Author (who submitted the project in R.E.DD.B.)
Firstname Julien
Lastname Pecher
Institute UFR de pharmacie, UPJV
City Amiens
Country FRANCE
General information about the Project
Molecule keywords
CYO |
C3H4NO4S |
Oxydized cysteine derivative |
Sulfonate |
Modified aminoacid |
Abstract
RESP atomic charges for the central fragment of Sulfonate-L-cysteine, NHCHRCO [R = CH2SO3(-)]. Charges derived using N-Acetyl-sulfonate-L-cysteine-N'-methylamide (Single conformation close to that found in an alpha helix; dihedral constraints were used in the geometry optimization step to avoid intra-molecular hydrogen bonds and transition state type structures: phi = -60.0, psi = -40.0; single mol. orientation). Procedure automatically carried out using the R.E.D.-III program (mol. orientation generated by the QM program being conserved) based on the Connolly surface algorithm and the HF/6-31G* theory level. Charges suitable for MD simulations using the Cornell et al. AMBER force field (and/or its adaptations). Charge values to be compared with those obtained for the project F-66.
Is the project published NOT YET
"Whole molecule" or "Molecule fragment" type projectMOLECULE FRAGMENT
Interface R.E.D. used ? YES
Charge derivation procedure
Number of Tripos mol2 file(s) provided by the author(s) 1
Contain charge values & information about molecular topology
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 HF
More information 2 IOp(6/33=2)
Basis set 2 6-31G*
Algorithm CONNOLLY SURFACE
Information about the charge fit
Program RESP
Number of stage(s) 2
input of stage 1 
input of stage 2 
Files the author of the project wishes to provide...
A script to convert Tripos mol2 file(s) into LEaP OFF library(ies) (for AMBER)...
A script to convert Tripos mol2 file(s) into RTF or PSF library(ies) (for CHARMM)...
A file to provide new force field parameters compatible with the Tripos mol2 file(s)...
A file (choice made by the author) to provide more information about the project...
A file (choice made by the author) to provide more information about the project...
Download the whole project...

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