| Year |
Citation |
Score |
| 2022 |
Kumar YB, Pandey A, Kumar N, Sastry GN. Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study. Journal of Computational Chemistry. 44: 432-441. PMID 36583416 DOI: 10.1002/jcc.26977 |
0.734 |
|
| 2022 |
Gaur AS, John L, Kumar N, Vivek MR, Nagamani S, Mahanta HJ, Sastry GN. Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite. Molecular Diversity. PMID 35925528 DOI: 10.1007/s11030-022-10506-5 |
0.769 |
|
| 2021 |
Kumar N, Kumar YB, Sarma H, Sastry GN. Fate of Sc-Ion Interaction With Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion. Frontiers in Chemistry. 9: 738852. PMID 34733820 DOI: 10.3389/fchem.2021.738852 |
0.771 |
|
| 2021 |
Kumar N, Sastry GN. Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations. Journal of Molecular Graphics & Modelling. 108: 108000. PMID 34365255 DOI: 10.1016/j.jmgm.2021.108000 |
0.743 |
|
| 2021 |
Kumar N, Saha S, Sastry GN. Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study. Physical Chemistry Chemical Physics : Pccp. 23: 8478-8488. PMID 33876011 DOI: 10.1039/d0cp05689h |
0.77 |
|
| 2021 |
Kumar N, Sarma H, Sastry GN. Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach. Journal of Biomolecular Structure & Dynamics. 1-17. PMID 33810775 DOI: 10.1080/07391102.2021.1905558 |
0.765 |
|
| 2019 |
Parameswari A, Soujanya Y, Sastry GN. Functionalized Rutile TiO2(110) as a Sorbent To Capture CO2 through Noncovalent Interactions: A Computational Investigation The Journal of Physical Chemistry C. 123: 3491-3504. DOI: 10.1021/Acs.Jpcc.8B09311 |
0.303 |
|
| 2018 |
Malladi S, Yarasi S, Sastry GN. Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study. Journal of Molecular Modeling. 24: 341. PMID 30460519 DOI: 10.1007/S00894-018-3870-X |
0.326 |
|
| 2017 |
Saha S, Vivek MR, Sastry GN. On the origin of spurious errors in many-body expansion for water cluster Journal of Chemical Sciences. 129: 1053-1060. DOI: 10.1007/S12039-017-1303-5 |
0.465 |
|
| 2016 |
Janardhan S, Vivek MR, Sastry GN. Modeling the permeability of drug-like molecules through the cell wall of Mycobacterium tuberculosis: an analogue based approach Molecular Biosystems. 12: 3377-3384. PMID 27604290 DOI: 10.1039/C6Mb00457A |
0.33 |
|
| 2016 |
PANIGRAHI S, UMADEVI D, SASTRY GN. Anomalous Lithium Adsorption Propensity of Monolayer Carbonaceous Materials: A Density Functional Study Journal of Chemical Sciences. 128: 1641-1649. DOI: 10.1007/S12039-016-1171-4 |
0.31 |
|
| 2016 |
Purushotham U, Zipse H, Sastry GN. A first-principles investigation of histidine and its ionic counterparts Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1926-5 |
0.38 |
|
| 2015 |
Hussain MA, Vijay D, Sastry GN. Buckybowls as adsorbents for CO2 , CH4 , and C2 H2 : Binding and structural insights from computational study. Journal of Computational Chemistry. PMID 26519620 DOI: 10.1002/Jcc.24242 |
0.362 |
|
| 2015 |
Umadevi D, Sastry GN. Graphane versus graphene: a computational investigation of the interaction of nucleobases, aminoacids, heterocycles, small molecules (CO2, H2O, NH3, CH4, H2), metal ions and onium ions Physical Chemistry Chemical Physics. 17: 30260-30269. PMID 26426336 DOI: 10.1039/C5Cp05094D |
0.35 |
|
| 2015 |
Saha S, Sastry GN. Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other. The Journal of Physical Chemistry. B. PMID 25938813 DOI: 10.1021/Acs.Jpcb.5B03005 |
0.527 |
|
| 2015 |
Venkatesh R, Kasaboina S, Gaikwad HK, Janardhan S, Bantu R, Nagarapu L, Sastry GN, Banerjee SK. Design and synthesis of 3-(3-((9H-carbazol-4-yl)oxy)-2-hydroxypropyl)-2-phenylquinazolin-4(3H)-one derivatives to induce ACE inhibitory activity. European Journal of Medicinal Chemistry. 96: 22-9. PMID 25874328 DOI: 10.1016/J.Ejmech.2015.04.009 |
0.307 |
|
| 2015 |
Choudhury C, Priyakumar UD, Sastry GN. Dynamics based pharmacophore models for screening potential inhibitors of mycobacterial cyclopropane synthase. Journal of Chemical Information and Modeling. 55: 848-60. PMID 25751016 DOI: 10.1021/Ci500737B |
0.306 |
|
| 2015 |
Sharma B, Srivastava HK, Gayatri G, Sastry GN. Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions. Journal of Computational Chemistry. 36: 529-38. PMID 25581071 DOI: 10.1002/jcc.23827 |
0.619 |
|
| 2015 |
Hussain MA, Mahadevi AS, Sastry GN. Estimating the binding ability of onium ions with CO₂ and π systems: a computational investigation. Physical Chemistry Chemical Physics : Pccp. 17: 1763-75. PMID 25461981 DOI: 10.1039/C4Cp03434A |
0.387 |
|
| 2015 |
Saha S, Sastry GN. Quantifying cooperativity in water clusters: an attempt towards obtaining a generalised equation Molecular Physics. 113: 3031-3041. DOI: 10.1080/00268976.2015.1072648 |
0.477 |
|
| 2015 |
Hussain MA, Soujanya Y, Sastry GN. Computational Design of Functionalized Imidazolate Linkers of Zeolitic Imidazolate Frameworks for Enhanced CO2 Adsorption Journal of Physical Chemistry C. 119: 23607-23618. DOI: 10.1021/Acs.Jpcc.5B08043 |
0.304 |
|
| 2015 |
Sharma B, Srivastava HK, Gayatri G, Sastry GN. Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions Journal of Computational Chemistry. 36: 529-538. DOI: 10.1002/jcc.23827 |
0.599 |
|
| 2014 |
Badrinarayan P, Sastry GN. Specificity rendering 'hot-spots' for aurora kinase inhibitor design: the role of non-covalent interactions and conformational transitions. Plos One. 9: e113773. PMID 25485544 DOI: 10.1371/Journal.Pone.0113773 |
0.334 |
|
| 2014 |
Premkumar JR, Sastry GN. Cation-alkane interaction. The Journal of Physical Chemistry. A. 118: 11388-98. PMID 25384257 DOI: 10.1021/Jp5076862 |
0.331 |
|
| 2014 |
Umadevi D, Sastry GN. Saturated vs. unsaturated hydrocarbon interactions with carbon nanostructures. Frontiers in Chemistry. 2: 75. PMID 25232539 DOI: 10.3389/Fchem.2014.00075 |
0.353 |
|
| 2014 |
Choudhury C, Deva Priyakumar U, Sastry GN. Molecular dynamics investigation of the active site dynamics of mycobacterial cyclopropane synthase during various stages of the cyclopropanation process Journal of Structural Biology. 187: 38-48. PMID 24780591 DOI: 10.1016/J.Jsb.2014.04.007 |
0.343 |
|
| 2014 |
Purushotham U, Sastry GN. A comprehensive conformational analysis of tryptophan, its ionic and dimeric forms Journal of Computational Chemistry. 35: 595-610. PMID 24185507 DOI: 10.1002/Jcc.23482 |
0.365 |
|
| 2014 |
Panigrahi S, Sastry GN. Reducing polyaromatic hydrocarbons: The capability and capacity of lithium Rsc Advances. 4: 14557-14563. DOI: 10.1039/C3Ra47326K |
0.32 |
|
| 2014 |
Naini SR, Ranganathan S, Yadav JS, Ramakrishna KVS, Gayatri G, Sastry GN, Roy KB, Shamala N. The exploration of Kemp's triacid (KTA) as the core for the synthesis of 3-fold symmetric 23-cyclophane, 22-cyclophane and novel linker directed designs Rsc Advances. 4: 5322-5328. DOI: 10.1039/C3Ra44327B |
0.312 |
|
| 2014 |
Kamal A, Shaik AB, Reddy GN, Kumar CG, Joseph J, Kumar GB, Purushotham U, Sastry GN. Synthesis, biologicalevaluation, and molecular modeling of (E)-2-aryl-5-styryl-1,3,4-oxadiazolederivatives as acetylcholine esterase inhibitors Medicinal Chemistry Research. 23: 2080-2092. DOI: 10.1007/S00044-013-0786-Y |
0.301 |
|
| 2013 |
Higashibayashi S, Onogi S, Srivastava HK, Sastry GN, Wu YT, Sakurai H. Stereoelectronic effect of curved aromatic structures: favoring the unexpected endo conformation of benzylic-substituted sumanene. Angewandte Chemie (International Ed. in English). 52: 7314-6. PMID 23754738 DOI: 10.1002/Anie.201303134 |
0.616 |
|
| 2013 |
Umadevi D, Sastry GN. Impact of the chirality and curvature of carbon nanostructures on their interaction with aromatics and amino acids Chemphyschem. 14: 2570-2578. PMID 23650176 DOI: 10.1002/Cphc.201300089 |
0.335 |
|
| 2013 |
Srivastava HK, Sastry GN. Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives Journal of Biomolecular Structure and Dynamics. 31: 522-537. PMID 22877232 DOI: 10.1080/07391102.2012.703071 |
0.637 |
|
| 2013 |
Neela YI, Mahadevi AS, Sastry GN. Analyzing coordination preferences of Mg2+ complexes: Insights from computational and database study Structural Chemistry. 24: 637-650. DOI: 10.1007/S11224-012-0113-0 |
0.352 |
|
| 2013 |
Neela YI, Mahadevi AS, Sastry GN. First principles study and database analyses of structural preferences for sodium ion (Na+) solvation and coordination Structural Chemistry. 24: 67-79. DOI: 10.1007/S11224-012-0032-0 |
0.359 |
|
| 2013 |
Higashibayashi S, Onogi S, Srivastava HK, Sastry GN, Wu YT, Sakurai H. Stereoelectronic effect of curved aromatic structures: Favoring the unexpected endo conformation of benzylic-substituted sumanene Angewandte Chemie - International Edition. 52: 7314-7316. DOI: 10.1002/anie.201303134 |
0.581 |
|
| 2012 |
Sreshty MA, Surolia A, Sastry GN, Murty US. Deorphanization of Malonyl CoA:ACP Transacylase Drug Target in Plasmodium falciparum (PfFabD) Using Bacterial Antagonists: A 'Piggyback' Approach for Antimalarial Drug Discovery. Molecular Informatics. 31: 281-99. PMID 27477098 DOI: 10.1002/Minf.201100051 |
0.328 |
|
| 2012 |
Srivastava HK, Sastry GN. Molecular dynamics investigation on a series of HIV protease inhibitors: Assessing the performance of MM-PBSA and MM-GBSA approaches Journal of Chemical Information and Modeling. 52: 3088-3098. PMID 23121465 DOI: 10.1021/Ci300385H |
0.622 |
|
| 2012 |
Sharma B, Umadevi D, Sastry GN. Contrasting preferences of N and P substituted heteroaromatics towards metal binding: probing the regioselectivity of Li+ and Mg2+ binding to (CH)6−m−nNmPn Physical Chemistry Chemical Physics. 14: 13922-13932. PMID 22968316 DOI: 10.1039/C2Cp41834G |
0.345 |
|
| 2012 |
Srivastava HK, Choudhury C, Sastry GN. The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors Medicinal Chemistry. 8: 811-825. PMID 22741804 DOI: 10.2174/157340612802084351 |
0.598 |
|
| 2012 |
Srivastava HK, Bohari MH, Sastry GN. Modeling anti-HIV compounds: The role of analogue-based approaches Current Computer-Aided Drug Design. 8: 224-248. PMID 22734706 DOI: 10.2174/157340912801619085 |
0.598 |
|
| 2012 |
Bohari MH, Sastry GN. FDA approved drugs complexed to their targets: Evaluating pose prediction accuracy of docking protocols Journal of Molecular Modeling. 18: 4263-4274. PMID 22562231 DOI: 10.1007/S00894-012-1416-1 |
0.319 |
|
| 2012 |
Premkumar JR, Vijay D, Sastry GN. The significance of the alkene size and the nature of the metal ion in metal-alkene complexes: A theoretical study Dalton Transactions. 41: 4965-4975. PMID 22407407 DOI: 10.1039/C2Dt30119A |
0.353 |
|
| 2012 |
Vijay D, Sakurai H, Subramanian V, Sastry GN. Where to bind in buckybowls? The dilemma of a metal ion. Physical Chemistry Chemical Physics : Pccp. 14: 3057-65. PMID 22278659 DOI: 10.1039/C2Cp22087C |
0.362 |
|
| 2012 |
Chourasia M, Sastry GN. The Nucleotide, Inhibitor, and Cation Binding Sites of P-type II ATPases Chemical Biology and Drug Design. 79: 617-627. PMID 22260628 DOI: 10.1111/J.1747-0285.2012.01334.X |
0.619 |
|
| 2012 |
Kumar D, Sastry GN, de Visser SP. Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes. The Journal of Physical Chemistry. B. 116: 718-30. PMID 22132821 DOI: 10.1021/Jp2113522 |
0.553 |
|
| 2012 |
Kumar D, Sastry GN, Goldberg DP, de Visser SP. Mechanism of S-oxygenation by a cysteine dioxygenase model complex. The Journal of Physical Chemistry. A. 116: 582-91. PMID 22091701 DOI: 10.1021/Jp208230G |
0.542 |
|
| 2012 |
Kumar D, Sastry GN, De Visser SP. Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-Oxo complexes mimicking cytochrome P450 enzymes Journal of Physical Chemistry B. 116: 718-730. DOI: 10.1021/jp2113522 |
0.439 |
|
| 2012 |
Umadevi D, Sastry GN. Metal ion binding with carbon nanotubes and graphene: Effect of chirality and curvature Chemical Physics Letters. 549: 39-43. DOI: 10.1016/J.Cplett.2012.08.016 |
0.301 |
|
| 2012 |
Mahadevi AS, Neela YI, Sastry GN. Hydrogen bonded networks in formamide [HCONH2]n (n = 1 - 10) clusters: A computational exploration of preferred aggregation patterns Journal of Chemical Sciences. 124: 35-42. DOI: 10.1007/S12039-011-0193-1 |
0.34 |
|
| 2012 |
Purushotham U, Sastry GN. Exploration of conformations and quantum chemical investigation of L-tyrosine dimers, anions, cations and zwitterions: A DFT study Theoretical Chemistry Accounts. 131: 1-14. DOI: 10.1007/S00214-012-1093-2 |
0.373 |
|
| 2011 |
Bohari MH, Srivastava HK, Sastry GN. Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models. Organic and Medicinal Chemistry Letters. 1: 3. PMID 22373294 DOI: 10.1186/2191-2858-1-3 |
0.567 |
|
| 2011 |
Latifi R, Tahsini L, Kumar D, Sastry GN, Nam W, de Visser SP. Oxidative properties of a nonheme Ni(II)(O2) complex: Reactivity patterns for C-H activation, aromatic hydroxylation and heteroatom oxidation. Chemical Communications (Cambridge, England). 47: 10674-6. PMID 21892444 DOI: 10.1039/C1Cc13993B |
0.531 |
|
| 2011 |
Badrinarayan P, Sastry GN. Virtual high throughput screening in new lead identification Combinatorial Chemistry and High Throughput Screening. 14: 840-860. PMID 21843146 DOI: 10.2174/138620711797537102 |
0.303 |
|
| 2011 |
Mahadevi AS, Neela YI, Sastry GN. A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n=1-15). Physical Chemistry Chemical Physics : Pccp. 13: 15211-20. PMID 21761038 DOI: 10.1039/C1Cp21346F |
0.329 |
|
| 2011 |
Srivastava HK, Sastry GN. Viability of clathrate hydrates as CO2 capturing agents: a theoretical study. The Journal of Physical Chemistry. A. 115: 7633-7. PMID 21630711 DOI: 10.1021/Jp203599G |
0.642 |
|
| 2011 |
Kumar D, Sastry GN, De Visser SP. Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants Chemistry - a European Journal. 17: 6196-6205. PMID 21469227 DOI: 10.1002/Chem.201003187 |
0.527 |
|
| 2011 |
Srivastava HK, Chourasia M, Kumar D, Sastry GN. Comparison of computational methods to model DNA minor groove binders Journal of Chemical Information and Modeling. 51: 558-571. PMID 21375336 DOI: 10.1021/Ci100474N |
0.74 |
|
| 2011 |
Sharma B, Rao JS, Sastry GN. Effect of solvation on ion binding to imidazole and methylimidazole. The Journal of Physical Chemistry. A. 115: 1971-84. PMID 21332239 DOI: 10.1021/Jp1120492 |
0.366 |
|
| 2011 |
Chourasia M, Sastry GM, Sastry GN. Aromatic-Aromatic Interactions Database, A2ID: An analysis of aromatic π-networks in proteins International Journal of Biological Macromolecules. 48: 540-552. PMID 21255607 DOI: 10.1016/J.Ijbiomac.2011.01.008 |
0.594 |
|
| 2011 |
Mahadevi AS, Sastry GN. A theoretical study on interaction of cyclopentadienyl ligand with alkali and alkaline earth metals. The Journal of Physical Chemistry. B. 115: 703-10. PMID 21155554 DOI: 10.1021/Jp109749A |
0.361 |
|
| 2011 |
Badrinarayan P, Srivani P, Sastry GN. Design of 1-arylsulfamido-2-alkylpiperazine derivatives as secreted PLA2 inhibitors. Journal of Molecular Modeling. 17: 817-831. PMID 20571844 DOI: 10.1007/S00894-010-0752-2 |
0.331 |
|
| 2011 |
Kamal A, Shetti RVCRNC, Ramaiah MJ, Swapna P, Reddy KS, Mallareddy A, Rao MPN, Chourasia M, Sastry GN, Juvekar A, Zingde S, Sarma P, Pushpavalli SNCVL, Pal-Bhadra M. Carbazole-pyrrolo[2,1-c][1,4]benzodiazepine conjugates: Design, synthesis, and biological evaluation Medchemcomm. 2: 780-788. DOI: 10.1039/C1Md00072A |
0.602 |
|
| 2011 |
Umadevi D, Sastry GN. Molecular and ionic interaction with graphene nanoflakes: A computational investigation of CO2, H2O, Li, Mg, Li+, and Mg2+ interaction with polycyclic aromatic hydrocarbons Journal of Physical Chemistry C. 115: 9656-9667. DOI: 10.1021/Jp201578P |
0.34 |
|
| 2011 |
Vijay D, Sakurai H, Sastry GN. The impact of basis set superposition error on the structure of π-π Dimers International Journal of Quantum Chemistry. 111: 1893-1901. DOI: 10.1002/Qua.22486 |
0.324 |
|
| 2010 |
Neela YI, Mahadevi AS, Sastry GN. Hydrogen bonding in water clusters and their ionized counterparts. The Journal of Physical Chemistry. B. 114: 17162-71. PMID 21128654 DOI: 10.1021/Jp108634Z |
0.341 |
|
| 2010 |
Karamzadeh B, Kumar D, Sastry GN, De Visser SP. Steric factors override thermodynamic driving force in regioselectivity of proline hydroxylation by prolyl-4-hydroxylase enzymes Journal of Physical Chemistry A. 114: 13234-13243. PMID 21114303 DOI: 10.1021/Jp1089855 |
0.544 |
|
| 2010 |
Mahadevi AS, Rahalkar AP, Gadre SR, Sastry GN. Ab initio investigation of benzene clusters: molecular tailoring approach. The Journal of Chemical Physics. 133: 164308. PMID 21033789 DOI: 10.1063/1.3494536 |
0.306 |
|
| 2010 |
Kamal A, Reddy KS, Khan MNA, Shetti RVCRNC, Ramaiah MJ, Pushpavalli SNCVL, Srinivas C, Pal-Bhadra M, Chourasia M, Sastry GN, Juvekar A, Zingde S, Barkume M. Synthesis, DNA-binding ability and anticancer activity of benzothiazole/benzoxazole-pyrrolo[2,1-c][1,4]benzodiazepine conjugates Bioorganic and Medicinal Chemistry. 18: 4747-4761. PMID 20627593 DOI: 10.1016/J.Bmc.2010.05.007 |
0.625 |
|
| 2010 |
Kumar D, Karamzadeh B, Sastry GN, De Visser SP. What factors influence the rate constant of substrate epoxidation by compound i of cytochrome P450 and analogous iron(IV)-oxo oxidants? Journal of the American Chemical Society. 132: 7656-7667. PMID 20481499 DOI: 10.1021/Ja9106176 |
0.541 |
|
| 2010 |
Kamal A, Shankaraiah N, Reddy CR, Prabhakar S, Markandeya N, Srivastava HK, Sastry GN. Synthesis of bis-1,2,3-triazolo-bridged unsymmetrical pyrrolobenzodiazepine trimers via 'click' chemistry and their DNA-binding studies Tetrahedron. 66: 5498-5506. DOI: 10.1016/J.Tet.2010.05.003 |
0.62 |
|
| 2010 |
Vijay D, Sastry GN. The cooperativity of cation-π and π-π interactions Chemical Physics Letters. 485: 235-242. DOI: 10.1016/J.Cplett.2009.12.012 |
0.374 |
|
| 2010 |
Nagaraju M, Sastry GN. Comparative study on formamide-water complex International Journal of Quantum Chemistry. 110: 1994-2003. DOI: 10.1002/Qua.22368 |
0.334 |
|
| 2010 |
MEHTA G, VISWANATH MB, JEMMIS ED, SASTRY GN. ChemInform Abstract: An Approach to Functionalized Cubanes. Regioselectivities and Frontier Molecular Orbital Analysis in the Addition of Dimethyl Cyclobutadiene- 1,2-dicarboxylate to Quinones. Cheminform. 25: no-no. DOI: 10.1002/chin.199427041 |
0.45 |
|
| 2010 |
MEHTA G, VISWANATH MB, SASTRY GN, JEMMIS ED, REDDY DSK, KUNWAR AC. ChemInform Abstract: Quest for Higher Ladderanes: Oligomerization of a Cyclobutadiene Derivative. Cheminform. 24: no-no. DOI: 10.1002/chin.199308156 |
0.408 |
|
| 2009 |
Gayatri G, Sastry GN. Estimating regio and stereoselectivity in [4+2] cycloadditions of vinyl-substituted cyclic dienes with maleic anhydride. The Journal of Physical Chemistry. A. 113: 12013-21. PMID 19791752 DOI: 10.1021/Jp9038072 |
0.34 |
|
| 2009 |
Rao JS, Zipse H, Sastry GN. Explicit solvent effect on cation-pi interactions: a first principle investigation. The Journal of Physical Chemistry. B. 113: 7225-36. PMID 19402616 DOI: 10.1021/Jp900013E |
0.398 |
|
| 2009 |
Rao JS, Sastry GN. Structural and energetic preferences of pi, sigma, and bidentate cation binding (Li(+), Na(+), and Mg(2+)) to aromatic amines (Ph-(CH(2))(n)-NH(2), n = 2-5): a theoretical study. The Journal of Physical Chemistry. A. 113: 5446-54. PMID 19358598 DOI: 10.1021/Jp811124G |
0.362 |
|
| 2009 |
Kamal A, Rajender, Reddy DR, Reddy MK, Balakishan G, Shaik TB, Chourasia M, Sastry GN. Remarkable enhancement in the DNA-binding ability of C2-fluoro substituted pyrrolo[2,1-c][1,4]benzodiazepines and their anticancer potential Bioorganic and Medicinal Chemistry. 17: 1557-1572. PMID 19168361 DOI: 10.1016/J.Bmc.2008.12.068 |
0.616 |
|
| 2009 |
Srivani P, Sastry GN. Potential choline kinase inhibitors: a molecular modeling study of bis-quinolinium compounds. Journal of Molecular Graphics & Modelling. 27: 676-88. PMID 19147382 DOI: 10.1016/J.Jmgm.2008.10.010 |
0.336 |
|
| 2008 |
Usharani D, Srivani P, Sastry GN, Jemmis ED. pH Dependence of a 310-Helix versus a Turn in the M-Loop Region of PDE4: Observations on PDB Entries and an Electronic Structure Study. Journal of Chemical Theory and Computation. 4: 974-84. PMID 26621238 DOI: 10.1021/Ct700261B |
0.544 |
|
| 2008 |
Srivani P, Usharani D, Jemmis ED, Sastry GN. Subtype selectivity in phosphodiesterase 4 (PDE4): a bottleneck in rational drug design. Current Pharmaceutical Design. 14: 3854-72. PMID 19128237 DOI: 10.2174/138161208786898653 |
0.54 |
|
| 2008 |
Rao JS, Dinadayalane TC, Leszczynski J, Sastry GN. Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+. The Journal of Physical Chemistry. A. 112: 12944-53. PMID 18834092 DOI: 10.1021/Jp8032325 |
0.355 |
|
| 2008 |
Vijay D, Zipse H, Sastry GN. On the cooperativity of cation-pi and hydrogen bonding interactions. The Journal of Physical Chemistry. B. 112: 8863-7. PMID 18597526 DOI: 10.1021/Jp804219E |
0.346 |
|
| 2008 |
Gayatri G, Soujanya Y, Fernández I, Frenking G, Sastry GN. Further shortening of the C-C single bond in substituted tetrahedranyl tetrahedrane systems: an energy decomposition analysis. The Journal of Physical Chemistry. A. 112: 12919-24. PMID 18549195 DOI: 10.1021/Jp802886G |
0.33 |
|
| 2008 |
Wei Y, Sastry GN, Zipse H. Methyl cation affinities of commonly used organocatalysts. Journal of the American Chemical Society. 130: 3473-7. PMID 18288837 DOI: 10.1021/Ja0764409 |
0.314 |
|
| 2008 |
Vijay D, Sastry GN. Exploring the size dependence of cyclic and acyclic pi-systems on cation-pi binding. Physical Chemistry Chemical Physics : Pccp. 10: 582-90. PMID 18183319 DOI: 10.1039/B713703F |
0.373 |
|
| 2007 |
Ramanjaneyulu GS, Prabhakar S, Bhaskar G, Venkatesham A, Nagaiah K, Rao RN, Soujanya Y, Sastry GN. Differentiation of diastereomeric N-aryltetrahydropyrano/tetrahydrofuranochromenylamines under electron ionization and chemical ionization conditions. Rapid Communications in Mass Spectrometry : Rcm. 21: 3511-9. PMID 17922487 DOI: 10.1002/Rcm.3239 |
0.304 |
|
| 2007 |
Reddy AS, Zipse H, Sastry GN. Cation-pi interactions of bare and coordinatively saturated metal ions: contrasting structural and energetic characteristics. The Journal of Physical Chemistry. B. 111: 11546-53. PMID 17850069 DOI: 10.1021/Jp075768L |
0.374 |
|
| 2007 |
Reddy AS, Pati SP, Kumar PP, Pradeep HN, Sastry GN. Virtual screening in drug discovery -- a computational perspective. Current Protein & Peptide Science. 8: 329-51. PMID 17696867 DOI: 10.2174/138920307781369427 |
0.588 |
|
| 2007 |
Srivani P, Srinivas E, Raghu R, Sastry GN. Molecular modeling studies of pyridopurinone derivatives--potential phosphodiesterase 5 inhibitors. Journal of Molecular Graphics & Modelling. 26: 378-90. PMID 17307372 DOI: 10.1016/J.Jmgm.2007.01.007 |
0.324 |
|
| 2007 |
Kulkarni RG, Srivani P, Achaiah G, Sastry GN. Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study. Journal of Computer-Aided Molecular Design. 21: 155-66. PMID 17203364 DOI: 10.1007/S10822-006-9092-9 |
0.307 |
|
| 2007 |
Sateesh B, Reddy AS, Sastry GN. Towards design of the smallest planar tetracoordinate carbon and boron systems Journal of Computational Chemistry. 28: 335-343. PMID 17103398 DOI: 10.1002/Jcc.20552 |
0.348 |
|
| 2007 |
Soujanya Y, Punnagai M, Sateesh B, Sastry GN. DFT study of core-modified porphyrin isomers International Journal of Quantum Chemistry. 107: 134-151. DOI: 10.1002/Qua.21022 |
0.326 |
|
| 2006 |
Vijay D, Sastry GN. A computational study on pi and sigma modes of metal ion binding to heteroaromatics (CH)(5-m)X(m) and (CH)(6-m)X(m) (X = N and P): contrasting preferences between nitrogen- and phosphorous-substituted rings. The Journal of Physical Chemistry. A. 110: 10148-54. PMID 16913690 DOI: 10.1021/Jp062448D |
0.336 |
|
| 2006 |
Kumar MK, Sateesh B, Prabhakar S, Sastry GN, Vairamani M. Generation of regiospecific carbanions under electrospray ionisation conditions and their selectivity in ion-molecule reactions with CO2. Rapid Communications in Mass Spectrometry : Rcm. 20: 987-93. PMID 16479549 DOI: 10.1002/Rcm.2400 |
0.329 |
|
| 2006 |
Reddy AS, Vijay D, Sastry GM, Sastry GN. From subtle to substantial: role of metal ions on pi-pi interactions. The Journal of Physical Chemistry. B. 110: 2479-81. PMID 16471844 DOI: 10.1021/Jp060018H |
0.331 |
|
| 2006 |
Dinadayalane TC, Sastry GN, Leszczynski J. Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids International Journal of Quantum Chemistry. 106: 2920-2933. DOI: 10.1002/Qua.21117 |
0.323 |
|
| 2006 |
Rao JS, Sastry GN. Proton affinity of five-membered heterocyclic amines: Assessment of computational procedures International Journal of Quantum Chemistry. 106: 1217-1224. DOI: 10.1002/Qua.20862 |
0.327 |
|
| 2006 |
Babu ARS, Raghunathan R, Gayatri G, Sastry GN. A highly regioselective synthesis of 1-N-methyl-spiro-[2,3‴1]- oxindole-spiro-[3,2″]indane-1″, 3″-dione-4-arylpyrrolidines through 1,3-dipolar cycloaddition protocol Journal of Heterocyclic Chemistry. 43: 1467-1472. DOI: 10.1002/Jhet.5570430609 |
0.31 |
|
| 2005 |
Reddy AS, Sastry GN. Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] interactions with the aromatic motifs of naturally occurring amino acids: a theoretical study. The Journal of Physical Chemistry. A. 109: 8893-903. PMID 16834293 DOI: 10.1021/Jp0525179 |
0.38 |
|
| 2005 |
Bhargavi R, Sastry GM, Murty US, Sastry GN. Structural and active site analysis of plasmepsins of Plasmodium falciparum: potential anti-malarial targets. International Journal of Biological Macromolecules. 37: 73-84. PMID 16242183 DOI: 10.1016/J.Ijbiomac.2005.08.006 |
0.344 |
|
| 2005 |
Chourasia M, Sastry GM, Sastry GN. Proton binding sites and conformational analysis of H+K +-ATPase Biochemical and Biophysical Research Communications. 336: 961-966. PMID 16157306 DOI: 10.1016/J.Bbrc.2005.08.205 |
0.631 |
|
| 2005 |
Kumar MK, Rao JS, Prabhakar S, Vairamani M, Sastry GN. The effect of spacer chain length on ion binding to bidentate alpha,omega-diamines: contrasting ordering for H+ and Li+ ion affinities. Chemical Communications (Cambridge, England). 1420-2. PMID 15756323 DOI: 10.1039/B414426K |
0.311 |
|
| 2005 |
Vijay D, Sastry GN. Peculiar basis set dependence of the energetics of C2S2H2 isomers. In search of adequate and affordable basis set for routine calculations Journal of Molecular Structure: Theochem. 732: 71-78. DOI: 10.1016/J.Theochem.2005.07.010 |
0.304 |
|
| 2005 |
Vijay D, Sastry GN. Relative energies of C2O2H2 isomers and their ionized counterparts: possibility of bond stretch isomerism Journal of Molecular Structure: Theochem. 714: 199-207. DOI: 10.1016/J.Theochem.2004.11.012 |
0.356 |
|
| 2005 |
Gayatri G, Sastry GN. Bottlenecks in the prediction of regioselectivity of [4 + 2] cycloaddition reactions: An assessment of reactivity descriptors Journal of Chemical Sciences. 117: 573-582. DOI: 10.1007/Bf02708364 |
0.301 |
|
| 2004 |
Dinadayalane TC, Deepa S, Reddy AS, Sastry GN. Density functional theory study on the effect of substitution and ring annelation to the rim of corannulene. The Journal of Organic Chemistry. 69: 8111-4. PMID 15527299 DOI: 10.1021/Jo048850A |
0.348 |
|
| 2004 |
Dinadayalane TC, Priyakumar UD, Sastry GN. Exploration of C6H6Potential Energy Surface: A Computational Effort to Unravel the Relative Stabilities and Synthetic Feasibility of New Benzene Isomers† The Journal of Physical Chemistry A. 108: 11433-11448. DOI: 10.1021/Jp0467696 |
0.338 |
|
| 2004 |
Priyakumar U, Reddy A, Sastry G. The design of molecules containing planar tetracoordinate carbon Tetrahedron Letters. 45: 2495-2498. DOI: 10.1016/J.Tetlet.2004.02.017 |
0.318 |
|
| 2004 |
Priyakumar U, Sastry G, Mehta G. Development of predictive models of π-facial selectivity; a critical study of nucleophilic addition to sterically unbiased ketones Tetrahedron. 60: 3465-3472. DOI: 10.1016/J.Tet.2004.02.026 |
0.314 |
|
| 2004 |
Priyakumar U, Punnagai M, Krishna Mohan G, Sastry G. A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors Tetrahedron. 60: 3037-3043. DOI: 10.1016/J.Tet.2004.01.086 |
0.377 |
|
| 2004 |
Punnagai M, Joseph S, Sastry GN. A theoretical study of porphyrin isomers and their core-modified analogues:cis-trans isomerism, tautomerism and relative stabilities Journal of Chemical Sciences. 116: 271-283. DOI: 10.1007/Bf02708278 |
0.304 |
|
| 2003 |
Priyakumar U, Sastry G. Cation-π interactions of curved polycyclic systems: M+ (M=Li and Na) ion complexation with buckybowls Tetrahedron Letters. 44: 6043-6046. DOI: 10.1016/S0040-4039(03)01512-0 |
0.348 |
|
| 2003 |
Dinadayalane T, Deepa S, Sastry G. Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene Tetrahedron Letters. 44: 4527-4529. DOI: 10.1016/S0040-4039(03)01011-6 |
0.315 |
|
| 2003 |
Mehta G, Singh S, Priyakumar U, Sastry G. The tricyclo[2.1.0.0 2,5 ]pentan-3-one system: a new probe for the study of π-facial selectivity in nucleophilic additions Tetrahedron Letters. 44: 3101-3104. DOI: 10.1016/S0040-4039(03)00515-X |
0.309 |
|
| 2003 |
Priyakumar UD, Sastry GN. Measures to evaluate heteroaromaticity and their limitations: Story of skeletally substituted benzenes Journal of Chemical Sciences. 115: 49-66. DOI: 10.1007/Bf02899319 |
0.365 |
|
| 2002 |
Dinadayalane TC, Sastry GN. Structure-energy relationships in curved polycyclic aromatic hydrocarbons: study of benzocorannulenes. The Journal of Organic Chemistry. 67: 4605-7. PMID 12076166 DOI: 10.1021/Jo0255072 |
0.307 |
|
| 2002 |
Priyakumar UD, Sastry GN. Heterobuckybowls: a theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility. The Journal of Organic Chemistry. 66: 6523-30. PMID 11578200 DOI: 10.1021/Jo015775K |
0.349 |
|
| 2002 |
Dinadayalane TC, Sastry GN. DFT study on the cycloaddition reactions of [c]-annelated carbo- and heterocyclic five-membered dienes with ethylene Journal of the Chemical Society-Perkin Transactions 1. 1902-1908. DOI: 10.1039/B205663A |
0.342 |
|
| 2002 |
Priyakumar UD, Saravanan D, Sastry GN. Isomers of Disilabenzene (C4Si2H6): A Computational Study Organometallics. 21: 4823-4832. DOI: 10.1021/Om020419T |
0.347 |
|
| 2002 |
Priyakumar UD, Sastry GN. Theoretical Study of Silabenzene and Its Valence Isomers Organometallics. 21: 1493-1499. DOI: 10.1021/Om011001I |
0.33 |
|
| 2002 |
Dinadayalane TC, Vijaya R, Smitha A, Sastry GN. Diels-Alder reactivity of butadiene and cyclic five-membered dienes ((CH)4X, X = CH2, SiH2, O, NH, PH, and S) with ethylene: A benchmark study Journal of Physical Chemistry A. 106: 1627-1633. DOI: 10.1021/Jp013910R |
0.311 |
|
| 2002 |
Vijaya R, Sastry GN. A theoretical study of intramolecular Diels-Alder reactions, diene-(CH2)n-dienophile (n = 1, 2, 3 and 4) Journal of Molecular Structure: Theochem. 618: 201-208. DOI: 10.1016/S0166-1280(02)00405-0 |
0.307 |
|
| 2001 |
Priyakumar UD, Sastry GN. Tailoring the curvature, bowl rigidity and stability of heterobuckybowls: theoretical design of synthetic strategies towards heterosumanenes. Journal of Molecular Graphics & Modelling. 19: 266-9. PMID 11391879 DOI: 10.1016/S1093-3263(00)00090-5 |
0.314 |
|
| 2001 |
Sastry GN, Priyakumar UD. The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study Journal of the Chemical Society-Perkin Transactions 1. 30-40. DOI: 10.1039/B007330J |
0.326 |
|
| 2001 |
Priyakumar U, Dinadayalane T, Sastry G. An ab initio and DFT study of the valence isomers of pyridine Chemical Physics Letters. 337: 361-367. DOI: 10.1016/S0009-2614(01)00215-9 |
0.314 |
|
| 2000 |
Priyakumar UD, Sastry GN. Structures, Energetics, Relative Stabilities, and Out-of-Plane Distortivities of Skeletally Disubstituted Benzenes, (CH)4X2(X = N, P, C-, Si-, O+, and S+): An ab Initio and DFT Study Journal of the American Chemical Society. 122: 11173-11181. DOI: 10.1021/Ja001849I |
0.332 |
|
| 1998 |
Sastry GN, Bally T, Hrouda V, Cársky P. The C4H6•+Potential Energy Surface. 1. The Ring-Opening Reaction of Cyclobutene Radical Cation and Related Rearrangements Journal of the American Chemical Society. 120: 9323-9334. DOI: 10.1021/Ja981651M |
0.34 |
|
| 1997 |
Shaik S, Danovich D, Sastry GN, Ayala PY, Schlegel HB. Dissociative Electron Transfer, Substitution, and Borderline Mechanisms in Reactions of Ketyl Radical Anions. Differences and Difficulties in Their Reaction Paths Journal of the American Chemical Society. 119: 9237-9245. DOI: 10.1021/Ja971105D |
0.453 |
|
| 1996 |
Jemmis ED, Subramanian G, Sastry GN, Mehta G, Shirsat RN, Gadre SR. Molecular electrostatic potential topographical studies on the structural motifs of C60 Journal of the Chemical Society-Perkin Transactions 1. 2343-2346. DOI: 10.1039/P29960002343 |
0.736 |
|
| 1996 |
Sastry GN, Shaik S. Structured Electron Transfer Transition State. Valence Bond Configuration Mixing Analysis and ab Initio Calculations of the Reactions of Formaldehyde Radical Anion with Methyl Chloride The Journal of Physical Chemistry. 100: 12241-12252. DOI: 10.1021/Jp952827Z |
0.462 |
|
| 1996 |
Sastry GN, Danovich D, Shaik S. Towards the Definition of the Maximum Allowable Tightness of an Electron Transfer Transition State in the Reactions of Radical Anions and Alkyl Halides Angewandte Chemie International Edition in English. 35: 1098-1100. DOI: 10.1002/Anie.199610981 |
0.424 |
|
| 1996 |
Sastry GN, Danovich D, Shaik S. Zu einer Definition der maximal zulässigen Annäherung von Radikalanion und Alkylhalogenid im Übergangszustand der Elektronentransferreaktion Angewandte Chemie. 108: 1208-1211. DOI: 10.1002/Ange.19961081025 |
0.322 |
|
| 1995 |
Reddy AC, Sastry GN, Shaik S. Electron transfer mechanisms: a mechanistic changeover induced by an intramolecular spacer in a model reaction of the NH3/C2H4˙+ pair Journal of the Chemical Society-Perkin Transactions 1. 1717-1719. DOI: 10.1039/P29950001717 |
0.536 |
|
| 1995 |
Sastry GN, Shaik S. Stereochemistry and Regiochemistry in Model Electron Transfer and Substitution Reactions of a Radical Anion with an Alkyl Halide Journal of the American Chemical Society. 117: 3290-3291. DOI: 10.1021/Ja00116A041 |
0.354 |
|
| 1995 |
Sastry GN, Reddy AC, Shaik S. Electron Transfer and Polar Reactions of Cyclizable Anion Radicals: Structural Consequences of Orbital Selection Rules and Chain-Length Constraints Angewandte Chemie International Edition in English. 34: 1495-1497. DOI: 10.1002/Anie.199514951 |
0.493 |
|
| 1994 |
Jemmis ED, Sastry GN, Mehta G. Synthetic strategies towards C70: molecular mechanics and MNDO calculations on pinakene, C28H14 and related molecules Journal of the Chemical Society-Perkin Transactions 1. 437-441. DOI: 10.1039/P29940000437 |
0.518 |
|
| 1994 |
Mehta G, Viswanath MB, Jemmis ED, Sastry GN. An approach to functionalized cubanes. Regioselectivities and frontier molecular orbital analysis in the addition of dimethyl cyclobutadiene-1,2-dicarboxylate to quinones Journal of the Chemical Society-Perkin Transactions 1. 433-436. DOI: 10.1039/P29940000433 |
0.526 |
|
| 1994 |
Jemmis ED, Kumar P, Sastry G. Possibility of bond stretch isomerism in [Cp(CO)2M]2(μ-E) complexes (M Mn, Re, Cr and W; E S, Se and Te); a molecular orbital study Journal of Organometallic Chemistry. 478: 29-36. DOI: 10.1016/0022-328X(94)88153-7 |
0.487 |
|
| 1994 |
Waldman A, Ruhman S, Shaik S, Sastry G. Coherent photochemistry in solution Chemical Physics Letters. 230: 110-116. DOI: 10.1016/0009-2614(94)01123-0 |
0.315 |
|
| 1993 |
Sastry GN, Jemmis ED, Mehta G, Shah SR. Synthetic strategies towards C60. Molecular mechanics and MNDO study on sumanene and related structures Journal of the Chemical Society-Perkin Transactions 1. 1867-1871. DOI: 10.1039/P29930001867 |
0.509 |
|
| 1992 |
Mehta G, Viswanath MB, Sastry GN, Jemmis ED, Reddy DSK, Kunwar AC. Quest for Higher Ladderanes: Oligomerization of a Cyclobutadiene Derivative Angewandte Chemie International Edition in English. 31: 1488-1490. DOI: 10.1002/Anie.199214881 |
0.446 |
|
| 1992 |
Mehta G, Viswanath MB, Sastry GN, Jemmis ED, Reddy DSK, Kunwar AC. Auf dem Weg zu höheren Ladderanen: Oligomerisierung eines Cyclobutadienderivates Angewandte Chemie. 104: 1557-1558. DOI: 10.1002/Ange.19921041141 |
0.367 |
|
| 1990 |
Jemmis ED, Kumar P, Sastry G. Molecular orbital study of the structure and stability of transition metal polyhedral borane complexes. Position of bridging hydrogens Polyhedron. 9: 2359-2370. DOI: 10.1016/S0277-5387(00)86814-X |
0.461 |
|
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