Summary of information


Upload 12-01-2006 12:55 (Day-Month-Year, Paris time)
Update 28-09-2011 16:00 (Day-Month-Year, Paris time)

Information about the Author (who submitted the project in R.E.DD.B.)

Firstname Francois-Yves

Lastname Dupradeau

Institute UFR de pharmacie, UPJV

City Amiens

Country FRANCE

General information about the Project

Molecule keywords

Glycosylamine Nucleobase Deoxyribose DNA Deoxyribonucleic acid


RESP atomic charges for the four nucleosides of DNA, i. e. Deoxyadenosine, Deoxycytidine, Deoxyguanosine and Deoxythymidine (conformations C2'endo and C3'endo) based on the CHELPG algorithm and the HF/6-31G* theory level. The strategy applied is similar than that used in the GLYCAM 2004 force fields. Charges derived using 2 mol. conformations and 6 mol. orientations (Rigid-Body Reorientation Algorithm) for each conformation. Charge values to be compared with those reported in the projects W-69, W-70, W-71 and W-72 and compatible with the project W-78 (RNA nucleosides).

Publication YES      

Author(s) F.-Y. Dupradeau, A. Pigache, T. Zaffran, C. Savineau, R. Lelong, N. Grivel, D. Lelong, W. Rosanski and P. Cieplak

Journal Phys. Chem. Chem. Phys.

Year 2010

Volume 12

Page(s) 7821-7839

"Whole molecule" or "Molecule fragment" type project WHOLE MOLECULE

Interface R.E.D. used ? YES

Charge derivation procedure

Number of Tripos mol2 file(s) provided by the author(s) 4

Contain charge values & information about molecular topology

No Name Download Wikipedia 3D Display 1 3D Display 2
1 Deoxyadenosine Wiki_Logo Jmol_Logo JSmol_Logo
2 Deoxycytidine Wiki_Logo Jmol_Logo JSmol_Logo
3 Deoxyguanosine Wiki_Logo Jmol_Logo JSmol_Logo
4 Deoxythymidine Wiki_Logo Jmol_Logo JSmol_Logo

Number of molecule(s) used in the charge derivation procedure 4

File(s) provided to the PDB format

No Molecule name Conformation No Reorientation procedure Mol. orientation No Download Wikipedia
1 Deoxyadenosine 2 Rigid Body Reorient Algo 6 Wiki_Logo
2 Deoxycytidine 2 Rigid Body Reorient Algo 6 Wiki_Logo
3 Deoxyguanosine 2 Rigid Body Reorient Algo 6 Wiki_Logo
4 Deoxythymidine 2 Rigid Body Reorient Algo 6 Wiki_Logo

Information regarding Quantum Calculations

Geometry optimization

Program 1 GAUSSIAN 1998

Theory level 1 HF

More information 1 Opt=VTight

Basis set 1 6-31G*

Molecular electrostatic potential computation

Program 2 GAUSSIAN 1998

Theory level 2 HF

More information 2 IOp(6/33=2) NoSymm

Basis set 2 6-31G*

Algorithm CHELPG

Information about the charge fit

Program RESP

Number of stage(s) 1

input of stage 1

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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