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This page provides search options based structural parameters like,
six base pair parameters
(buckle, proppeller, open, stagger, shear, stretch) and
E value
which provide insights about spatial arrangement of two bases in the base pair and goodness of a particular base pair in terms of planarity and H-bonding. Note: Specify parameter ranges like <-10.0 (value less then -10 kcal/mol) or >-15.0 (value greater than -15 kcal/mol) or <-10.0;>-15.0 (value ranges in between -10 kcal/mol and -15 kcal/mol) For negative numbers "<" gives higher number with negative sign and ">" gives lower number with negative sign. For more details
CLICK HERE
.
1. Search based on Base Pair parameter
Choose Optimization method
--
H-opt with HF using basis set 6-31G(d,p) in gas phase
Full-opt with HF using basis set 6-31G(d,p) in gas phase
Full-opt with B3LYP using basis set 6-31G(d,p) in gas phase
Full-opt with B3LYP using basis set 6-31G(d,p) in solvent (COSMO) phase
H-opt with B3LYP ccPVTZ in gas phase
Full-opt with B3LYP ccPVTZ in gas phase
Buckle
Open
Propeller
Stagger
Shear
Strech
2. E_value based search (for optimized structure only)
Choose Optimization method
--
H-opt with HF using basis set 6-31G(d,p) in gas phase
Full-opt with HF using basis set 6-31G(d,p) in gas phase
Full-opt with B3LYP using basis set 6-31G(d,p) in gas phase
Full-opt with B3LYP using basis set 6-31G(d,p) in solvent (COSMO) phase
H-opt with B3LYP ccPVTZ in gas phase
Full-opt with B3LYP ccPVTZ in gas phase
E_value
3. Structural parameter based search in crystal occurences
Choose the base pair from the drop-down menus and click on "Submit" to view count, geometry and stability information of the base pair!
Please select Base Pair type:
Please select Glycosidic Bond orientation:
None
Please select Base Pair name:
None
Occurences of Base pairs that have
E-value
Buckle
Propeller
Open
Stagger
Shear
Strech
greater than
lesser than
than the
--
Full-opt with HF using basis set 6-31G(d,p) in gas phase
Full-opt with B3LYP using basis set 6-31G(d,p) in gas phase
Full-opt with B3LYP using basis set 6-31G(d,p) in solvent (COSMO) phase
Full-opt with B3LYP ccPVTZ in gas phase
optimized geometries.
RNABP COGEST version 1.0 © CCNSB, IIIT Hyderabad 2014