Search Results - "Reddy, A Srinivas"
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Effect of membrane tension on the physical properties of DOPC lipid bilayer membrane
Published in Biochimica et biophysica acta (01-09-2012)“…Molecular dynamics simulations of a dioleoylphosphocholine (DOPC) lipid bilayer were performed to explore its mechanosensitivity. Variations in the bilayer…”
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2
Virtual screening in drug discovery -- a computational perspective
Published in Current protein & peptide science (01-08-2007)“…Virtual screening emerged as an important tool in our quest to access novel drug like compounds. There are a wide range of comparable and contrasting…”
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3
Hybrid-genetic algorithm based descriptor optimization and QSAR models for predicting the biological activity of Tipranavir analogs for HIV protease inhibition
Published in Journal of molecular graphics & modelling (01-06-2010)“…The prediction of biological activity of a chemical compound from its structural features plays an important role in drug design. In this paper, we discuss the…”
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Reaction of allene esters with Selectfluor/TMSX (X = I, Br, Cl) and Selectfluor/NH4SCN: Competing oxidative/electrophilic dihalogenation and nucleophilic/conjugate addition
Published in Beilstein journal of organic chemistry (16-09-2015)“…Reaction of benzyl and ethyl allenoates with TMSX (X = I, Br, Cl) and with NH4SCN were investigated in MeCN, DMF, and in imidazolium ionic liquids [BMIM][NTf2]…”
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Polypharmacology: drug discovery for the future
Published in Expert review of clinical pharmacology (01-01-2013)“…In recent years, even with remarkable scientific advancements and a significant increase of global research and development spending, drugs are frequently…”
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Towards design of the smallest planar tetracoordinate carbon and boron systems
Published in Journal of computational chemistry (15-01-2007)“…A series of cyclic hydrocarbons analogs where a carbon displays unusual planar tetracoordinate structure is proposed, employing hybrid density functional…”
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7
Cation-aromatic database
Published in Proteins, structure, function, and bioinformatics (01-06-2007)“…Cation–aromatic database (CAD) is a publicly available web‐based database that aims to provide further understanding of interaction between a cation and the π…”
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First stereoselective total synthesis of decytospolides A and B
Published in Tetrahedron letters (08-08-2012)“…The first stereoselective total synthesis of decytospolides A and B has been accomplished starting from n-hexanal. The key steps involved in this synthesis are…”
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Total synthesis of 7-desmethoxyfusarentin and its methyl ether
Published in Tetrahedron letters (08-08-2012)“…A concise total synthesis of 7-desmethoxyfusarentin and its methyl ether has been accomplished involving a sequence of reactions such as Prins cyclization,…”
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10
A Practical Total Synthesis of (+)-Spirolaxine Methyl Ether
Published in Journal of organic chemistry (03-12-2010)“…An efficient and practical total synthesis of (+)-spirolaxine methyl ether is described. The phthalide-aldehyde 3 has been prepared via the Diels−Alder…”
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11
The Network of Receptors Characterize B Cell Receptor Micro- and Macroclustering in a Monte Carlo Model
Published in The journal of physical chemistry. B (14-01-2010)“…During the recognition of soluble antigens, B cell receptors (BCR) are known to form signaling clusters that can crucially modulate intracellular activation…”
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12
Computational Analysis of HIV-1 Protease Protein Binding Pockets
Published in Journal of chemical information and modeling (25-10-2010)“…Mutations that arise in HIV-1 protease after exposure to various HIV-1 protease inhibitors have proved to be a difficult aspect in the treatment of HIV…”
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13
Regioselective ortho-acetoxylation/methoxylation of N-(2-benzoylphenyl)benzamides via substrate directed C–H activation
Published in Tetrahedron letters (09-11-2011)“…A highly regioselective ortho-acetoxylation of N-(2-benzoylphenyl)benzamides has been achieved using a catalytic amount of Pd(OAc) 2 (10 mol %) and a…”
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14
The stereoselective total synthesis of (−)-dihydrotetrabenazine
Published in Tetrahedron letters (19-12-2012)“…A highly stereoselective synthesis of (−)-dihydrotetrabenazine has been accomplished using (R)-tert-butanesulfinamide as a chiral source. The synthesis…”
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15
Viscoelastic Properties and Shock Response of Coarse-Grained Models of Multiblock versus Diblock Copolymers: Insights into Dissipative Properties of Polyurea
Published in Macromolecules (10-04-2012)“…We compare and contrast the microstructure, viscoelastic properties, and shock response of coarse-grained models of multiblock copolymer and diblock copolymers…”
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16
Sonogashira cross-coupling in a designer ionic liquid (IL) without copper, external base, or additive, and with recycling and reuse of the IL
Published in Tetrahedron letters (12-08-2015)“…[Display omitted] Application of a piperidine-appended dimethyl-imidazolium-NTf2 ionic liquid as dual solvent and base in the Sonogashira cross-coupling…”
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Computational modeling methods for QSAR studies on HIV-1 integrase inhibitors (2005-2010)
Published in Current computer-aided drug design (01-12-2012)“…The human immunodeficiency virus type 1 (HIV-1) integrase is an emerging target for novel antiviral drugs. Quantitative structure-activity relationship (QSAR)…”
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18
Monte Carlo study of B-cell receptor clustering mediated by antigen crosslinking and directed transport
Published in Cellular & molecular immunology (01-05-2011)“…It is known from experiments that in the presence of soluble antigen, B-cell receptors (BCRs) assemble into microclusters and then collect into a macrocluster…”
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19
Density Functional Theory Study on the Effect of Substitution and Ring Annelation to the Rim of Corannulene
Published in Journal of organic chemistry (12-11-2004)“…B3LYP/6-311G** calculations indicate that annelation of a five-membered ring to the rim of corannulene and substitution to all the rim carbons lowers the…”
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20
Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4 +, and NMe4 +] Interactions with the Aromatic Motifs of Naturally Occurring Amino Acids: A Theoretical Study
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06-10-2005)“…Ab initio (HF, MP2, and CCSD(T)) and DFT (B3LYP) calculations were done in modeling the cation (H+, Li+, Na+, K+, Ca2+, Mg2+, NH4 +, and NMe4 +) interaction…”
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