Computer Modeling Studies of Ribonuclease T,-Guanosine Monophosphate Complexes (1990)
Balaji, PV, Rao, VSR, Saenger, W
The three-dimensional structures of ribonuclease (RNase) $T_1$ complexes with the inhibitors $2^\prime$ -guanylic acid ($2^\prime$ -GMP), $3^\prime$ -guanylic acid ($3^\prime$ -GMP), and $5^\prime$...
Rao, VSR, Reddy, BVS, Mukhopadhyay, C, Biswas, M
The CCEM (Contact Criteria and Energy Minimization) method has been developed and applied to the study of protein-carbohydrate interactions. The method uses available x-ray data on the native protein...
Computer Modeling Studies of Ribonuclease T,-Guanosine Monophosphate Complexes (1990)
Balaji, PV, Rao, VSR, Saenger, W
The three-dimensional structures of ribonuclease (RNase) $T_1$ complexes with the inhibitors $2^\prime$ -guanylic acid ($2^\prime$ -GMP), $3^\prime$ -guanylic acid ($3^\prime$ -GMP), and $5^\prime$...
Rao, VSR, Reddy, BVS, Mukhopadhyay, C, Biswas, M
The CCEM (Contact Criteria and Energy Minimization) method has been developed and applied to the study of protein-carbohydrate interactions. The method uses available x-ray data on the native protein...
Mukhopadhyay, Chaitali, Rao, VSR
The modes of binding of alpha- and \beta- anomers of D-galactose, D-fucose and D-glucose to L-arabinose-binding protein (ABP) have been studied by energy minimization using the low resolution (2.4...
Mukhopadhyay, Chaitali, Rao, VSR
The modes of binding of alpha- and \beta- anomers of D-galactose, D-fucose and D-glucose to L-arabinose-binding protein (ABP) have been studied by energy minimization using the low resolution (2.4...
Biswas, Margaret, Sekharudu, Chandra Y, Rao, VSR
The favored conformations of glycans of the oligo-$D$-mannosidic type have been determined by using empirical energy calculations. An interesting aspect is that \alpha -(1 \rightarrow 3)-linked...
The mode of binding of L-lyxoflavin-5'-monophosphate was studied by a computer modeling method. Energetically preferred conformers fo L-lyxoflavin-5'-monophosphate were obtained using empirical...
Biswas, Margaret, Sekharudu, Chandra Y, Rao, VSR
The favored conformations of glycans of the oligo-$D$-mannosidic type have been determined by using empirical energy calculations. An interesting aspect is that \alpha -(1 \rightarrow 3)-linked...
The mode of binding of L-lyxoflavin-5'-monophosphate was studied by a computer modeling method. Energetically preferred conformers fo L-lyxoflavin-5'-monophosphate were obtained using empirical...
Anomeric effect in carbohydrates-an ab initio study on extended model systems (1986)
Kaliannan, P, Vishveshwara, S, Rao, VSR
The anomeric effect is studied at the ab initio Hartree-Fock level using extended model systems. This has enabled us to study the effect of substitution on the anomeric effect and the $\Delta...
Biswas, Margaret, Sekharudu, Y Chandra, Rao, VSR
Empirical potential energy calculations have been carried out to determine the preferred conformations of some oligosaccharides having the trimannosidic core structure (Man3GlcNAc2) and which...
Sekharudu, Y Chandra, Biswas, Margaret, Rao, VSR
The probable modes of binding of some complex carbohydrates, which have the trimannosidic core structure (Man3GlcNAc2), to concanavalin A (Con A) have been determined using a computer modelling...
Anomeric effect in carbohydrates-an ab initio study on extended model systems (1986)
Kaliannan, P, Vishveshwara, S, Rao, VSR
The anomeric effect is studied at the ab initio Hartree-Fock level using extended model systems. This has enabled us to study the effect of substitution on the anomeric effect and the $\Delta...
Sekharudu, Y.Chandra, Rao, VSR
The probable modes of binding for methyl-α-d-sophoroside, methyl-β-d-sophoroside, laminariboise and cellobiose to concanavalin A have been determined using theoretical methods....
Anomeric effect in phosphate moieties of carbohydrates: An Ab initio study (1985)
Kaliannan, P, Vishveshwara, S, Rao, VSR
Ab initio SCF MO calculations at the STO-3G level have been carried out on $CH_2OHOPO_{3}-H$ and $CH_2OHO{PO_{3}}^{2-}$, which have been considered as model systems for the Cl-phosphate moiety of...
Anomeric Effect in Phosphate Moieties of Carbohydrates: An ab initio Study (1985)
Kaliannan, P, Vishveshwara, S, Rao, VSR
Ab initio SCF MO calculations at the STO-3G level have been carried out on $CH_2OHOPO_3^-H$ and $CH_2OHOPO_3^{2-}$, which have been considered as model systems for the C1-phosphate moiety of sugars....
Anomeric Effect in Phosphate Moieties of Carbohydrates: An ab initio Study (1985)
Kaliannan, P, Vishveshwara, S, Rao, VSR
Ab initio SCF MO calculations at the STO-3G level have been carried out on $CH_2OHOPO_3^-H$ and $CH_2OHOPO_3^{2-}$, which have been considered as model systems for the C1-phosphate moiety of sugars....
Theoretical investigations, using semi-empirical potential functions have been carried out to predict the favoured conformations of the terminal dissaccharide fragments of various...
Sekharudu, Chandra Y, Rao, VSR
The possible modes of binding for methyl-$\alpha$-$_D$-mannopyranoside, methyl-$\beta$-$_D$-mannopyranoside, 2-O-methyl-$\alpha$-$_D$mannopyranoside, methyl-2-O-methyl-$\alpha$-$_D$-mannopyranoside...
Theoretical investigations, using semi-empirical potential functions have been carried out to predict the favoured conformations of the terminal dissaccharide fragments of various...
Sekharudu, Chandra Y, Rao, VSR
The possible modes of binding for methyl-$\alpha$-$_D$-mannopyranoside, methyl-$\beta$-$_D$-mannopyranoside, 2-O-methyl-$\alpha$-$_D$mannopyranoside, methyl-2-O-methyl-$\alpha$-$_D$-mannopyranoside...
Conformation and Activity of \beta-Lactam Antibiotics (1983)
This Article does not have an abstract.
Conformation and Activity of \beta-Lactam Antibiotics (1983)
This Article does not have an abstract.
Anomeric effect in sulfur-containing systems: An Ab-initio study (1982)
Vishveshwara, Saraswathi, Rao, VSR
The anomeric effect in S---C---S and O---C---S systems was studied by using closed-shell Hartree-Fock theory. A comparison of the STO-3G level with the 4–31G and 6–31G* levels was performed for...
The preferred conformations of β-phenylpropionyl-Image -phenylalanine (β-PPP) and N-carbobenzoxy-L-phenylalanine (Cbz-Phe), two inhibitors of thermolysin, have been determined by computing...
Possible conformations of two mannotetraoses and several milk oligosaccharides have been studied by an energy minimization procedure using semi-empirical potential functions. Changes in the terminal...
Conformational-energy calculations were carried out on the new family of \beta -lactam antibiotics (viz., thienamycin, PS-5, 1-oxa- and 1-thiapenems, and their close analogs); these exhibit...
Possible conformations of two mannotetraoses and several milk oligosaccharides have been studied by an energy minimization procedure using semi-empirical potential functions. Changes in the terminal...
Conformational-energy calculations were carried out on the new family of \beta -lactam antibiotics (viz., thienamycin, PS-5, 1-oxa- and 1-thiapenems, and their close analogs); these exhibit...
Theoretical studies on the conformation of beta-D-N-acetyl neuraminic acid (sialic acid) (1980)
The possible conformations of sialic acid were analysed using semi-empirical potential functions. The solid state conformation has approx. 0.2 kcal/mol higher energy than the minimum energy...
Conformational analysis of the milk oligosaccharides (1980)
Possible conformations of lacto-N-tetraose, lacto-N-neotetraose, related disaccharides, and other milk oligosaccharides have been studied by an energy-minimization procedure using empirical potential...
Srinivasan, AR, Yathindra, N, Rao, VSR, Prakash, S
The lone-pair orbital interactions arising in a phosphodiester are incorporated into semiempirical conformational energy calculations using a unifold "torsional potential" around the virtual bond...
Conformational analysis of the milk oligosaccharides (1980)
Possible conformations of lacto-N-tetraose, lacto-N-neotetraose, related disaccharides, and other milk oligosaccharides have been studied by an energy-minimization procedure using empirical potential...
Srinivasan, AR, Yathindra, N, Rao, VSR, Prakash, S
The lone-pair orbital interactions arising in a phosphodiester are incorporated into semiempirical conformational energy calculations using a unifold "torsional potential" around the virtual bond...
Conformational studies of proteoglycans: Theoretical studies on the conformation of heparin (1979)
Various models proposed for heparin have been examined by a stereochemical approach involving contact distance criteria and potential energy calculations. The present study suggests that the model...
Possible conformations of the disaccharide-peptide subunit of peptidoglycan (of Staphylococcus aureus or Micrococcus luteus) have been studied by an energy-minimization procedure. The favored...
Flexibility of the pyranose ring in \alpha and \beta -glucoses (1979)
Conformational energies of \alpha and \beta -D-glucopyranoses were computed by varying all the ring bond angles and torsional angles using semiempirical potential functions. Solvent accessibility...
Conformational studies of proteoglycans: Theoretical studies on the conformation of heparin (1979)
Various models proposed for heparin have been examined by a stereochemical approach involving contact distance criteria and potential energy calculations. The present study suggests that the model...
Possible conformations of the disaccharide-peptide subunit of peptidoglycan (of Staphylococcus aureus or Micrococcus luteus) have been studied by an energy-minimization procedure. The favored...
Flexibility of the pyranose ring in \alpha and \beta -glucoses (1979)
Conformational energies of \alpha and \beta -D-glucopyranoses were computed by varying all the ring bond angles and torsional angles using semiempirical potential functions. Solvent accessibility...
Possible conformations of $X-D-alany^{l4}-D-alanine^5$ and its analogs $X-L-analy^{l4}-D-alanine^5 X-D-alany^{l4}-L-alanine^5, X-D-buty^{l4}-D-alanine^5, X-D-alany^{l4}-D-butyric acid^5,...
Possible conformations of $X-D-alany^{l4}-D-alanine^5$ and its analogs $X-L-analy^{l4}-D-alanine^5 X-D-alany^{l4}-L-alanine^5, X-D-buty^{l4}-D-alanine^5, X-D-alany^{l4}-D-butyric acid^5,...