Sason S. Shaik - Publications

Chemistry Hebrew University, Jerusalem, Jerusalem, Israel 
quantum chemistry

187 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Wang Y, Zhou Q, Zhu G, Wang S, Ma Y, Miao H, Zhang S, Huang S, Zhang Z, Gu X. Genetic analysis and identification of a candidate gene associated with in vitro regeneration ability of cucumber. Tag. Theoretical and Applied Genetics. Theoretische Und Angewandte Genetik. PMID 30244395 DOI: 10.1007/s00122-018-3182-7  0.84
2018 Cui Z, Wang L, Cao L, Sun M, Liang N, Wang H, Chang Y, Lin X, Yu L, Wang R, Zhang S, Ning C, Zhang L. Genetic characteristics and geographic segregation of Giardia duodenalis in dairy cattle from Guangdong Province, southern China. Infection, Genetics and Evolution : Journal of Molecular Epidemiology and Evolutionary Genetics in Infectious Diseases. PMID 30244091 DOI: 10.1016/j.meegid.2018.09.019  0.76
2018 Tsugama D, Liu S, Fujino K, Takano T. B-family subunits of protein phosphatase 2A are necessary for pollen development but not for female gametophyte development in Arabidopsis. Biochemical and Biophysical Research Communications. PMID 30243715 DOI: 10.1016/j.bbrc.2018.09.088  0.44
2018 Cao F, Qin P, Lu S, He Q, Wu F, Sun H, Wang L, Li L. Measurement of volatile organic compounds and associated risk assessments through ingestion and dermal routes in Dongjiang Lake, China. Ecotoxicology and Environmental Safety. 165: 645-653. PMID 30243211 DOI: 10.1016/j.ecoenv.2018.08.108  0.88
2018 Gao X, Zhang L, Zhao J, Tian F, Sun H, Wang P, Wang J, Wang Z, Wang X. Bedside electromagnetic-guided placement of nasoenteral feeding tubes among critically Ill patients: A single-centre randomized controlled trial. Journal of Critical Care. 48: 216-221. PMID 30243201 DOI: 10.1016/j.jcrc.2018.09.001  0.96
2018 Xiong W, Yi LC, Tang Z, Zhao X, Fu SJ. Quantity discrimination in fish species: fish use non-numerical continuous quantity traits to select shoals. Animal Cognition. PMID 30242668 DOI: 10.1007/s10071-018-1214-y  0.72
2018 Xu L, Liu W, Cai Y, Wu C, Chen L, Yang S, Wang X, Ji G, Wang S. Competitive sequestration of Ni(II) and Eu(III) on montmorillonite: role of molar Ni:Eu ratios and coexisting oxalate. Environmental Science and Pollution Research International. PMID 30242655 DOI: 10.1007/s11356-018-3252-z  0.84
2018 He Q, Tang QY, Sun YF, Zhou M, Gärtner W, Zhao KH. Chromophorylation of cyanobacteriochrome Slr1393 from sp. PCC 6803 is regulated by protein Slr2111 through allosteric interaction. The Journal of Biological Chemistry. PMID 30242127 DOI: 10.1074/jbc.RA118.003830  0.56
2018 Zhang X, Xiang P, Yang Y, Chen J, Guan J, Liu M, Guo Y, Wang H, Li S, Sun C. Correlation Between Computed Tomography Features and Clinical Presentation and Management of Isolated Superior Mesenteric Artery Dissection. European Journal of Vascular and Endovascular Surgery : the Official Journal of the European Society For Vascular Surgery. PMID 30241982 DOI: 10.1016/j.ejvs.2018.08.037  0.88
2018 Lu Y, Jia Y, Zhou Y, Zou J, Zhang G, Zhang F. Straightforward one-step solvent-free synthesis of the flame retardant for cotton with excellent efficiency and durability. Carbohydrate Polymers. 201: 438-445. PMID 30241839 DOI: 10.1016/j.carbpol.2018.08.078  1
2018 Wang J, Chen X, Yuan B, Wang W, Xu C, Zhao W, Zhao P, Wang Y, Zhao X, Wang Y. Bioavailability of Edaravone Sublingual Tablet Versus Intravenous Infusion in Healthy Male Volunteers. Clinical Therapeutics. PMID 30241688 DOI: 10.1016/j.clinthera.2018.08.009  0.96
2018 He H, Chen G, Gao J, Liu Y, Zhang C, Liu C, Li H, He Q, Li J, Wang J. Xue-Fu-Zhu-Yu capsule in the treatment of qi stagnation and blood stasis syndrome: a study protocol for a randomised controlled pilot and feasibility trial. Trials. 19: 515. PMID 30241562 DOI: 10.1186/s13063-018-2908-9  0.72
2018 Park SH, Lee JY, Nam EJ, Kim S, Kim SW, Kim YT. Prediction of perioperative complications after robotic-assisted radical hysterectomy for cervical cancer using the modified surgical Apgar score. Bmc Cancer. 18: 908. PMID 30241512 DOI: 10.1186/s12885-018-4809-4  0.56
2018 Banavali A, Neculiseanu E, Draksharam PL, Datla S, Savjani M, Park J, Sidhu G, Taiwo EO. Findings of Multiple Myeloma in Afro-Caribbean Patients in the United States. Journal of Global Oncology. 1-6. PMID 30241239 DOI: 10.1200/JGO.17.00133  0.4
2018 Dai T, Jiang W, Guo Z, Xie Y, Dai R. Comparison of in vitro/in vivo blood distribution and pharmacokinetics of artemisinin, artemether and dihydroartemisinin in rats. Journal of Pharmaceutical and Biomedical Analysis. 162: 140-148. PMID 30240987 DOI: 10.1016/j.jpba.2018.09.024  0.68
2018 Cho BC, Chewaskulyong B, Lee KH, Dechaphunkul A, Sriuranpong V, Imamura F, Nogami N, Kurata T, Okamoto I, Zhou C, Cheng Y, Cho EK, Voon PJ, Lee JS, Mann H, et al. Osimertinib versus standard-of-care EGFR-TKI as first-line treatment in patients with EGFRm advanced NSCLC: FLAURA Asian subset. Journal of Thoracic Oncology : Official Publication of the International Association For the Study of Lung Cancer. PMID 30240852 DOI: 10.1016/j.jtho.2018.09.004  0.4
2018 Wang S, Zhao L, Zhang B, Ding J, Xie Z, Wang L, Wong WY. High-Energy-Level Blue Phosphor for Solution-Processed White Organic Light-Emitting Diodes with Efficiency Comparable to Fluorescent Tubes. Iscience. 6: 128-137. PMID 30240606 DOI: 10.1016/j.isci.2018.07.016  0.6
2018 Wang T, Huang J, Lv H, Fan Q, Feng L, Tao Z, Ju H, Wu X, Tait SL, Zhu J. Kinetic Strategies for the Formation of Graphyne Nanowires via Sonogashira Coupling on Ag(111). Journal of the American Chemical Society. PMID 30240562 DOI: 10.1021/jacs.8b08477  0.76
2018 Taiwo A, Khush K, Stedman MR, Zheng Y, Tan JC. Longitudinal Changes in Kidney Function Following Heart Transplantation: Stanford Experience. Clinical Transplantation. e13414. PMID 30240515 DOI: 10.1111/ctr.13414  0.56
2018 Tominaga N, Fernandez SJ, Mete M, Shara NM, Verbalis JG. Hyponatremia and the risk of kidney stones: A matched case-control study in a large U.S. health system. Plos One. 13: e0203942. PMID 30240426 DOI: 10.1371/journal.pone.0203942  0.32
2018 Yi G, Kim JS, Park JE, Shin H, Yu SH, Park S, Huh JH. MYB1 transcription factor is a candidate responsible for red root skin in radish (Raphanus sativus L.). Plos One. 13: e0204241. PMID 30240413 DOI: 10.1371/journal.pone.0204241  0.44
2018 Curry RJ, Peng K, Lu Y. Neurotransmitter- and release mode-specific modulation of inhibitory transmission by group I metabotropic glutamate receptors in central auditory neurons of the mouse. The Journal of Neuroscience : the Official Journal of the Society For Neuroscience. PMID 30093538 DOI: 10.1523/JNEUROSCI.0603-18.2018  0.6
2018 Liu Z, Wang C, Li Y, Zhao C, Li T, Li D, Zhang S, Liu C. Mechanistic insights into the switch of αB-crystallin chaperone activity and self-multimerization. The Journal of Biological Chemistry. PMID 30076220 DOI: 10.1074/jbc.RA118.004034  0.76
2018 Yeh CC, Chang CJ, Twu YC, Chu CC, Liu BS, Huang JT, Hung ST, Chan YS, Tsai YJ, Lin SW, Lin M, Yu LC. The molecular genetic background leading to the formation of the human erythroid-specific Xg/CD99 blood groups. Blood Advances. 2: 1854-1864. PMID 30061310 DOI: 10.1182/bloodadvances.2018018879  0.48
2018 Loghavi S, Sui D, Wei P, Garcia-Manero G, Pierce S, Routbort MJ, Jabbour EJ, Pemmaraju N, Kanagal-Shamanna R, Gur HD, Hu S, Zuo Z, Medeiros LJ, Kantarjian HM, Khoury JD. Validation of the 2017 revision of the WHO chronic myelomonocytic leukemia categories. Blood Advances. 2: 1807-1816. PMID 30054307 DOI: 10.1182/bloodadvances.2018019224  0.32
2018 Wang Y, Jiang J, Gao Y, Sun Y, Dai J, Wu Y, Qu D, Ma G, Fang X. Staphylococcus epidermidis small basic protein (Sbp) forms amyloid fibrils, consistent with its function as a scaffolding protein in biofilms. The Journal of Biological Chemistry. PMID 30049797 DOI: 10.1074/jbc.RA118.002448  0.72
2018 Wang X, Zorio DAR, Schecterson L, Lu Y, Wang Y. Postsynaptic FMRP regulates synaptogenesis in the developing cochlear nucleus. The Journal of Neuroscience : the Official Journal of the Society For Neuroscience. PMID 29950504 DOI: 10.1523/JNEUROSCI.0665-18.2018  0.64
2018 Liu X, Xue R, Yang C, Gu J, Chen S, Zhang S. Cholestasis-induced bile acid elevates estrogen level via farnesoid X receptor-mediated suppression of the estrogen sulfotransferase SULT1E1. The Journal of Biological Chemistry. PMID 29929982 DOI: 10.1074/jbc.RA118.001789  0.76
2018 You X, Qin Z, Yan Q, Yang S, Li Y, Jiang Z. Structural insights into the catalytic mechanism of a novel glycoside hydrolase family 113 β-1,4-mannanase from Amphibacillus xylanus. The Journal of Biological Chemistry. PMID 29871927 DOI: 10.1074/jbc.RA118.002363  0.56
2018 Shaw JA, Henard CA, Liu L, Dieckman LM, Vázquez-Torres A, Bourret TJ. serovar Typhimurium has three transketolase enzymes contributing to the pentose phosphate pathway. The Journal of Biological Chemistry. PMID 29848552 DOI: 10.1074/jbc.RA118.003661  0.36
2018 Sudom A, Talreja S, Danao J, Bragg E, Kegel R, Min X, Sharkov N, Marcora E, Thibault S, Bradley J, Wood S, Lim AC, Chen H, Wang S, Foltz IN, et al. Molecular basis for the loss-of-function effects of the Alzheimer's disease-associated R47H variant of the immune receptor TREM2. The Journal of Biological Chemistry. PMID 29794134 DOI: 10.1074/jbc.RA118.002352  0.32
2018 Gurzau AD, Chen K, Xue S, Dai W, Lucet IS, Ly TTN, Reversade B, Blewitt ME, Murphy JM. FSHD2- and BAMS-associated mutations confer opposing effects on SMCHD1 function. The Journal of Biological Chemistry. PMID 29748383 DOI: 10.1074/jbc.RA118.003104  0.32
2018 Bitra A, Doukov T, Croft M, Zajonc DM. Crystal structures of the human 4-1BB receptor bound to its ligand 4-1BBL reveal covalent receptor dimerization as a potential signaling amplifier. The Journal of Biological Chemistry. 293: 9958-9969. PMID 29720398 DOI: 10.1074/jbc.RA118.003176  0.44
2018 Zuo X, Rong B, Li L, Lv R, Lan F, Tong MH. The histone methyltransferase Setd2 is required for expression of acrosin-binding protein 1and protamines and essential for spermiogenesis in mice. The Journal of Biological Chemistry. PMID 29716999 DOI: 10.1074/jbc.RA118.002851  0.76
2018 Wang Y, Li J, Matye D, Zhang Y, Dennis K, Ding WX, Li T. Bile acids regulate cysteine catabolism and glutathione regeneration to modulate hepatic sensitivity to oxidative injury. Jci Insight. 3. PMID 29669937 DOI: 10.1172/jci.insight.99676  0.72
2018 Bohl TE, Ieong P, Lee JK, Lee T, Kankanala J, Shi K, Demir Ö, Kurahashi K, Amaro RE, Wang Z, Aihara H. The substrate-binding cap of the UDP-diacylglucosamine pyrophosphatase LpxH is highly flexible, enabling facile substrate binding and product release. The Journal of Biological Chemistry. PMID 29626094 DOI: 10.1074/jbc.RA118.002503  0.6
2018 Liao CH, Wang JT, Lin CF, Chen SC, Lin CJ, Hsu SPC, Chen MH. Pretemporal trans-Meckel's cave transtentorial approach for large petroclival meningiomas. Neurosurgical Focus. 44: E10. PMID 29606050 DOI: 10.3171/2018.1.FOCUS17733  0.84
2018 Liu K, Xu C, Lei M, Yang A, Loppnau P, Hughes TR, Min J. Structural basis for the ability of MBD domains to bind methyl-CG and TG sites in DNA. The Journal of Biological Chemistry. PMID 29567833 DOI: 10.1074/jbc.RA118.001785  0.68
2018 Jia X, Yao J, Gao Z, Liu G, Dong Y, Wang X, Zhang H. Structure-function analyses reveal the molecular architecture and neutralization mechanism of a bacterial HEPN-MNT toxin-antitoxin. The Journal of Biological Chemistry. PMID 29555683 DOI: 10.1074/jbc.RA118.002421  0.8
2018 Sen M, Koksal AC, Yuki K, Wang J, Springer TA. Ligand and cation-induced structural alterations of the leukocyte integrin LFA-1. The Journal of Biological Chemistry. PMID 29507098 DOI: 10.1074/jbc.RA117.000710  0.44
2018 Nesbitt NM, Zheng X, Li Z, Manso JA, Yen WY, Malone LE, Ripoll-Rozada J, Pereira PJB, Mantle TJ, Wang J, Bahou WF. In silico and crystallographic studies identify key structural features of biliverdin IXβ reductase inhibitors having nanomolar potency. The Journal of Biological Chemistry. PMID 29487133 DOI: 10.1074/jbc.RA118.001803  0.48
2018 Ahn IE, Farooqui MZH, Tian X, Valdez J, Sun C, Soto S, Lotter J, Housel S, Stetler-Stevenson M, Yuan CM, Maric I, Calvo KR, Nierman P, Hughes TE, Saba NS, et al. Depth and durability of response to ibrutinib in CLL: 5-year follow-up of a phase II study. Blood. PMID 29483101 DOI: 10.1182/blood-2017-12-820910  0.36
2018 Zhao N, Cao J, Xu L, Tang Q, Dobrolecki LE, Lv X, Talukdar M, Lu Y, Wang X, Hu DZ, Shi Q, Xiang Y, Wang Y, Liu X, Bu W, et al. Pharmacological targeting of MYC-regulated IRE1/XBP1 pathway suppresses MYC-driven breast cancer. The Journal of Clinical Investigation. PMID 29480818 DOI: 10.1172/JCI95873  0.52
2018 Xie H, Tang CA, Song JH, Mancuso A, Valle JRD, Cao J, Xiang Y, Dang CV, Lan R, Sanchez DJ, Keith B, Hu CA, Simon MC. IRE1α RNase-dependent lipid homeostasis promotes survival in Myc-transformed cancers. The Journal of Clinical Investigation. PMID 29381485 DOI: 10.1172/JCI95864  0.52
2018 Hong S, Ka D, Yoon SJ, Suh N, Jeong M, Suh JY, Bae E. CRISPR RNA and anti-CRISPR protein binding to the Xanthomonas albilineans Csy1-Csy2 heterodimer in the type I-F CRISPR-Cas system. The Journal of Biological Chemistry. PMID 29348170 DOI: 10.1074/jbc.RA117.001611  0.36
2018 Han Z, Wu H, Kim S, Yang X, Li Q, Huang H, Cai H, Bartlett MG, Dong A, Zeng H, Brown PJ, Yang X, Arrowsmith CH, Zhao Y, Zheng YG. Revealing the Protein Propionylation Activity of the Histone Acetyltransferase Males absent on the first (MOF). The Journal of Biological Chemistry. PMID 29321206 DOI: 10.1074/jbc.RA117.000529  0.52
2018 Diao K, Bian SX, Routman DM, Yu C, Kim PE, Wagle NA, Wong MK, Zada G, Chang EL. Combination ipilimumab and radiosurgery for brain metastases: tumor, edema, and adverse radiation effects. Journal of Neurosurgery. 1-10. PMID 29303446 DOI: 10.3171/2017.7.JNS171286  0.36
2017 Dubey KD, Wang B, Vajpai M, Shaik S. MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450alter the active site's complexity and the chemoselectivity of oxidation without changing the active species. Chemical Science. 8: 5335-5344. PMID 29568477 DOI: 10.1039/c7sc01932g  1
2017 Wei H, Chang H, Zheng L, Lin S, Chen Y, Tian H, Zhao J, Chen Y, Cai H, Gu X, Murugan K. Identification and expression profiling of pheromone biosynthesis activating neuropeptide in Chlumetia transversa (Walker). Pesticide Biochemistry and Physiology. 135: 89-96. PMID 28043337 DOI: 10.1016/j.pestbp.2016.05.005  0.56
2016 Shaik S, Danovich D, Braida B, Hiberty PC. The Quadruple Bonding in C2 Reproduces the Properties of the Molecule. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26880488 DOI: 10.1002/chem.201600011  1
2016 Cho KB, Hirao H, Shaik S, Nam W. To rebound or dissociate? This is the mechanistic question in C-H hydroxylation by heme and nonheme metal-oxo complexes. Chemical Society Reviews. 45: 1197-210. PMID 26690848 DOI: 10.1039/c5cs00566c  0.76
2016 Gounden D, Kisten K, Moodley R, Shaik S, Jonnalagadda SB. Impact of spiked concentrations of Cd, Pb, As and Zn in growth medium on elemental uptake of Nasturtium officinale (Watercress) Journal of Environmental Science and Health - Part B Pesticides, Food Contaminants, and Agricultural Wastes. 51: 1-7. DOI: 10.1080/03601234.2015.1080477  0.32
2016 Shaik S, Talanki Puttaranga Setty AB. Influence of ambient air relative humidity and temperature on thermal properties and unsteady thermal response characteristics of laterite wall houses Building and Environment. 99: 170-183. DOI: 10.1016/j.buildenv.2016.01.030  0.52
2015 Shaik S, Danovich D, Hiberty PC. Response to the Comment by J. Grunenberg on "The Nature of the Fourth Bond in the Ground State of C2 : The Quadruple Bond Conundrum''. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 17127-8. PMID 26482677 DOI: 10.1002/chem.201503882  1
2015 England J, Prakash J, Cranswick MA, Mandal D, Guo Y, Münck E, Shaik S, Que L. Oxoiron(IV) Complex of the Ethylene-Bridged Dialkylcyclam Ligand Me2EBC. Inorganic Chemistry. 54: 7828-39. PMID 26244657 DOI: 10.1021/acs.inorgchem.5b00861  1
2015 Dhuri SN, Cho KB, Lee YM, Shin SY, Kim JH, Mandal D, Shaik S, Nam W. Interplay of Experiment and Theory in Elucidating Mechanisms of Oxidation Reactions by a Nonheme Ru(IV)O Complex. Journal of the American Chemical Society. 137: 8623-32. PMID 26075466 DOI: 10.1021/jacs.5b04787  1
2015 Shaik S, Alvarez S. Reply to 'Entropic factors also contribute to the high melting points of polyhedral alkanes' Nature Chemistry. 7: 89-90. PMID 25615651 DOI: 10.1038/nchem.2147  1
2015 Liu J, Shaik S, Dai X, Wu Q, Zhou X, Wang Z, Wei W. Targeting the ubiquitin pathway for cancer treatment. Biochimica Et Biophysica Acta. 1855: 50-60. PMID 25481052 DOI: 10.1016/j.bbcan.2014.11.005  0.36
2015 Shaik S, Mkize L, Khumalo M, Singh N. Green synthesis of nano-silver particles from leaf and stem extracts of Iboza (Tetradenia Riparia) African Journal of Traditional, Complementary and Alternative Medicines. 12: 33-38. DOI: 10.4314/ajtcam.v12i6.5  0.32
2015 Kaushal G, Subramanyam K, Rao SN, Vidya G, Ramya R, Shaik S, Jeong H, Jung SO, Vaddi R. Design and performance benchmarking of steep-slope tunnel transistors for low voltage digital and analog circuits enabling self-powered SOCs Isocc 2014 - International Soc Design Conference. 32-33. DOI: 10.1109/ISOCC.2014.7087570  0.4
2015 He Z, Shaik S, Bi S, Chen J, Li D. Air-stable solution-processed n -channel organic thin film transistors with polymer-enhanced morphology Applied Physics Letters. 106. DOI: 10.1063/1.4919677  0.44
2015 Hiberty PC, Danovich D, Shaik S. Comment on "Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms". A reply to a criticism Chemistry Education Research and Practice. 16: 689-693. DOI: 10.1039/c4rp00245h  1
2015 Wang B, Li C, Dubey KD, Shaik S. Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways Journal of the American Chemical Society. 137: 7379-7390. DOI: 10.1021/jacs.5b02800  1
2015 Mandal D, Ramanan R, Usharani D, Janardanan D, Wang B, Shaik S. How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes? Journal of the American Chemical Society. 137: 722-733. DOI: 10.1021/ja509465w  1
2015 Wang B, Cao Z, Sharon DA, Shaik S. Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO Acs Catalysis. 5: 7077-7090. DOI: 10.1021/acscatal.5b01867  1
2015 Kwon YH, Mai BK, Lee YM, Dhuri SN, Mandal D, Cho KB, Kim Y, Shaik S, Nam W. Determination of spin inversion probability, H-tunneling correction, and regioselectivity in the two-state reactivity of nonheme iron(IV)-oxo complexes Journal of Physical Chemistry Letters. 6: 1472-1476. DOI: 10.1021/acs.jpclett.5b00527  1
2015 Wang C, Mo Y, Wagner JP, Schreiner PR, Jemmis ED, Danovich D, Shaik S. The self-association of graphane is driven by London dispersion and enhanced orbital interactions Journal of Chemical Theory and Computation. 11: 1621-1630. DOI: 10.1021/acs.jctc.5b00075  1
2015 Shaik S, Talanki ABPS. Optimizing the position of insulating materials in flat roofs exposed to sunshine to gain minimum heat into buildings under periodic heat transfer conditions Environmental Science and Pollution Research. DOI: 10.1007/s11356-015-5316-7  0.52
2015 Wang C, Guan L, Danovich D, Shaik S, Mo Y. The origins of the directionality of noncovalent intermolecular interactions# Journal of Computational Chemistry. DOI: 10.1002/jcc.23946  1
2015 Shaik S. A Tale of Two Mounts: The History of Chemistry at the Hebrew University of Jerusalem Israel Journal of Chemistry. DOI: 10.1002/ijch.201510006  1
2015 Shaik S, Karni M, Danovich D, Apeloig Y. The Lise Meitner-Minerva Center for Computational Quantum Chemistry: 18 Years of Israeli-German Collaboration Israel Journal of Chemistry. 55: 1167-1176. DOI: 10.1002/ijch.201500079  1
2015 Usharani D, Wang B, Sharon DA, Shaik S. Principles and Prospects of Spin-States Reactivity in Chemistry and Bioinorganic Chemistry Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. 131-156. DOI: 10.1002/9781118898277.ch7  1
2014 Li N, Fassl A, Chick J, Inuzuka H, Li X, Mansour MR, Liu L, Wang H, King B, Shaik S, Gutierrez A, Ordureau A, Otto T, Kreslavsky T, Baitsch L, et al. Cyclin C is a haploinsufficient tumour suppressor. Nature Cell Biology. 16: 1080-91. PMID 25344755 DOI: 10.1038/ncb3046  0.36
2014 Anderson P, Petit A, Ho J, Mitoraj MP, Coote ML, Danovich D, Shaik S, Braïda B, Ess DH. Protonated alcohols are examples of complete charge-shift bonds. The Journal of Organic Chemistry. 79: 9998-10001. PMID 25317657 DOI: 10.1021/jo501549q  1
2014 Yang Y, Zhang H, Usharani D, Bu W, Im S, Tarasev M, Rwere F, Pearl NM, Meagher J, Sun C, Stuckey J, Shaik S, Waskell L. Structural and functional characterization of a cytochrome P450 2B4 F429H mutant with an axial thiolate-histidine hydrogen bond Biochemistry. 53: 5080-5091. PMID 25029089 DOI: 10.1021/bi5003794  1
2014 Kang R, Chen K, Yao J, Shaik S, Chen H. Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation: a computational survey. Inorganic Chemistry. 53: 7130-6. PMID 24968205 DOI: 10.1021/ic500008c  1
2014 Wan L, Tan M, Yang J, Inuzuka H, Dai X, Wu T, Liu J, Shaik S, Chen G, Deng J, Malumbres M, Letai A, Kirschner MW, Sun Y, Wei W. APC(Cdc20) suppresses apoptosis through targeting Bim for ubiquitination and destruction. Developmental Cell. 29: 377-91. PMID 24871945 DOI: 10.1016/j.devcel.2014.04.022  0.36
2014 Danovich D, Hiberty PC, Wu W, Rzepa HS, Shaik S. The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6220-32. PMID 24782210 DOI: 10.1002/chem.201400356  1
2014 Oloo WN, Meier KK, Wang Y, Shaik S, Münck E, Que L. Identification of a low-spin acylperoxoiron(III) intermediate in bio-inspired non-heme iron-catalysed oxidations. Nature Communications. 5: 3046. PMID 24429896 DOI: 10.1038/ncomms4046  1
2014 Subramanyam K, Shaik S, Vaddi R. Tunnel FET based low voltage static vs dynamic logic families for energy efficiency 18th International Symposium On Vlsi Design and Test, Vdat 2014. DOI: 10.1109/ISVDAT.2014.6881042  0.4
2014 Jonnala P, Shaik S. Wireless solution for polyhouse cultivation using embedded system Proceedings - 2013 International Conference On Renewable Energy and Sustainable Energy, Icrese 2013. 21-25. DOI: 10.1109/ICRESE.2013.6927826  0.4
2014 Shaik S, Jonnala P. Performance evaluation of different SRAM topologies using 180, 90 and 45 nm technology Proceedings - 2013 International Conference On Renewable Energy and Sustainable Energy, Icrese 2013. 15-20. DOI: 10.1109/ICRESE.2013.6927819  0.4
2014 Vallabhaneni H, Japa A, Shaik S, Sri Rama Krishna K, Vaddi R. Designing energy efficient logic gates with Hetero junction Tunnel fets at 20nm Proceedings of the Ieee International Caracas Conference On Devices, Circuits and Systems, Iccdcs. DOI: 10.1109/ICDCSyst.2014.6926177  0.4
2014 Usharani D, Lai W, Li C, Chen H, Danovich D, Shaik S. A tutorial for understanding chemical reactivity through the valence bond approach Chemical Society Reviews. 43: 4968-4988. DOI: 10.1039/c4cs00043a  1
2014 Cho KB, Cho J, Shaik S, Nam W. Investigating superoxide transfer through a μ-1,2-O2 bridge between nonheme NiIII-peroxo and MnII species by DFT methods to bridge theoretical and experimental views Journal of Physical Chemistry Letters. 5: 2437-2442. DOI: 10.1021/jz501193k  1
2014 Wang B, Usharani D, Li C, Shaik S. Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes Journal of the American Chemical Society. 136: 13895-13901. DOI: 10.1021/ja507934g  1
2014 Wang C, Danovich D, Mo Y, Shaik S. On the nature of the halogen bond Journal of Chemical Theory and Computation. 10: 3726-3737. DOI: 10.1021/ct500422t  1
2014 Zhang H, Danovich D, Wu W, Braïda B, Hiberty PC, Shaik S. Charge-shift bonding emerges as a distinct electron-pair bonding family from both valence bond and molecular orbital theories Journal of Chemical Theory and Computation. 10: 2410-2418. DOI: 10.1021/ct500367s  1
2014 Danovich D, Shaik S. Bonding with parallel spins: High-spin clusters of monovalent metal atoms Accounts of Chemical Research. 47: 417-426. DOI: 10.1021/ar4001422  1
2014 Wu W, Zhang H, Braïda B, Shaik S, Hiberty PC. The V state of ethylene: Valence bond theory takes up the challenge Theoretical Chemistry Accounts. 133: 1-13. DOI: 10.1007/s00214-013-1441-x  1
2014 Shaik S, Chen H, Usharani D, Thiel W. QM/MM Studies of Structure and Reactivity of Cytochrome P450 Enzymes: Methodology and Selected Applications Drug Metabolism Prediction. 133-178. DOI: 10.1002/9783527673261.ch06  1
2014 Shaik S, Danovich D, Wu W, Hiberty PC. The Valence Bond Perspective of the Chemical Bond The Chemical Bond: Fundamental Aspects of Chemical Bonding. 159-198. DOI: 10.1002/9783527664696.ch5  1
2014 Hiberty PC, Shaik S. Bridging Cultures The Chemical Bond: Fundamental Aspects of Chemical Bonding. 69-90. DOI: 10.1002/9783527664696.ch2  1
2014 Frenking G, Shaik S. The Chemical Bond: Fundamental Aspects of Chemical Bonding The Chemical Bond: Fundamental Aspects of Chemical Bonding. 1-411. DOI: 10.1002/9783527664696  1
2014 Danovich D, Shaik S. Bound Triplet Pairs in the Highest Spin States of Monovalent Metal Clusters The Chemical Bond: Chemical Bonding Across the Periodic Table. 149-174. DOI: 10.1002/9783527664658.ch6  1
2014 Frenking G, Shaik S. The Chemical Bond: Chemical Bonding Across the Periodic Table The Chemical Bond: Chemical Bonding Across the Periodic Table. 1-544. DOI: 10.1002/9783527664658  1
2014 Frenking G, Shaik S. Preface The Chemical Bond: Chemical Bonding Across the Periodic Table. xv-xviii.  1
2014 Shaik S, Mkize L, Khumalo M, Singh N. Tetradenia riparia-mediated synthesis of NANO-GOLD particles Digest Journal of Nanomaterials and Biostructures. 9: 567-573.  0.32
2014 Gunda SK, Shaik S, Durgam S, Shaik M. The application of a 3D-QSAR approach for 7-(4H-1,2,4-triazol-3-yl) benzo[c] [2,6] naphthyridine derivatives as PIM – 1 inhibitors International Journal of Pharmaceutical Sciences Review and Research. 29: 184-190.  0.04
2013 Wang B, Li C, Cho KB, Nam W, Shaik S. The Fe(III)(H2O2) Complex as a Highly Efficient Oxidant in Sulfoxidation Reactions: Revival of an Underrated Oxidant in Cytochrome P450. Journal of Chemical Theory and Computation. 9: 2519-25. PMID 26583848 DOI: 10.1021/ct400190f  1
2013 Cheng H, Hong W, Wang X, Hu X. Diffusion tensor imaging findings associated with cognitive performance in hydrocephalus patients. Saudi Medical Journal. 34: 1299-301. PMID 24343473  0.6
2013 Zhang M, Sun J. Bone metastasis from ovarian cancer. Clinical analysis of 26 cases. Saudi Medical Journal. 34: 1270-3. PMID 24343467  0.56
2013 Chen Y, Yan J, Yuan Z, Yu S, Wang Z, Zheng Q. A meta-analysis of robotic-assisted pancreatectomy versus laparoscopic and open pancreatectomy. Saudi Medical Journal. 34: 1229-36. PMID 24343462  0.64
2013 Pu YW, Gong W, Wu YY, Chen Q, He TF, Xing CG. Proximal gastrectomy versus total gastrectomy for proximal gastric carcinoma. A meta-analysis on postoperative complications, 5-year survival, and recurrence rate. Saudi Medical Journal. 34: 1223-8. PMID 24343461  0.88
2013 Zhong J, Shaik S, Wan L, Tron AE, Wang Z, Sun L, Inuzuka H, Wei W. SCF β-TRCP targets MTSS1 for ubiquitination-mediated destruction to regulate cancer cell proliferation and migration. Oncotarget. 4: 2339-53. PMID 24318128  0.36
2013 Liu P, Gan W, Inuzuka H, Lazorchak AS, Gao D, Arojo O, Liu D, Wan L, Zhai B, Yu Y, Yuan M, Kim BM, Shaik S, Menon S, Gygi SP, et al. Sin1 phosphorylation impairs mTORC2 complex integrity and inhibits downstream Akt signalling to suppress tumorigenesis. Nature Cell Biology. 15: 1340-50. PMID 24161930 DOI: 10.1038/ncb2860  0.36
2013 Usharani D, Lacy DC, Borovik AS, Shaik S. Dichotomous hydrogen atom transfer vs proton-coupled electron transfer during activation of X-H bonds (X = C, N, O) by nonheme iron-oxo complexes of variable basicity. Journal of the American Chemical Society. 135: 17090-104. PMID 24124906 DOI: 10.1021/ja408073m  1
2013 Kim YM, Cho KB, Cho J, Wang B, Li C, Shaik S, Nam W. A mononuclear non-heme high-spin iron(III)-hydroperoxo complex as an active oxidant in sulfoxidation reactions Journal of the American Chemical Society. 135: 8838-8841. PMID 23721290 DOI: 10.1021/ja404152q  1
2013 Li C, Shaik S. How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study. Rsc Advances. 3: 2995-3005. PMID 23682310 DOI: 10.1039/C2RA22294A  1
2013 Ye S, Geng CY, Shaik S, Neese F. Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: The case of C-H bond activation by non-heme iron(iv)-oxo cores Physical Chemistry Chemical Physics. 15: 8017-8030. PMID 23632340 DOI: 10.1039/c3cp00080j  1
2013 Shaik S, Rzepa HS, Hoffmann R. One molecule, two atoms, three views, four bonds? Angewandte Chemie (International Ed. in English). 52: 3020-33. PMID 23362052 DOI: 10.1002/anie.201208206  1
2013 Usharani D, Janardanan D, Li C, Shaik S. A theory for bioinorganic chemical reactivity of oxometal complexes and analogous oxidants: The exchange and orbital-selection rules Accounts of Chemical Research. 46: 471-482. PMID 23210564 DOI: 10.1021/ar300204y  1
2013 Song J, Chen Z, Shaik S, Wu W. An efficient algorithm for complete active space valence bond self-consistent field calculation Journal of Computational Chemistry. 34: 38-48. PMID 22961819 DOI: 10.1002/jcc.23103  1
2013 Dong G, Shaik S, Lai W. Oxygen activation by homoprotocatechuate 2,3-dioxygenase: A QM/MM study reveals the key intermediates in the activation cycle Chemical Science. 4: 3624-3635. DOI: 10.1039/c3sc51147b  1
2013 Danovich D, Bino A, Shaik S. Formation of carbon-carbon triply bonded molecules from two free carbyne radicals via a conical intersection Journal of Physical Chemistry Letters. 4: 58-64. DOI: 10.1021/jz3016765  1
2013 Zhang G, Chen K, Chen H, Yao J, Shaik S. What factors control O2 binding and release thermodynamics in mononuclear ruthenium water oxidation catalysts? A theoretical exploration Inorganic Chemistry. 52: 5088-5096. DOI: 10.1021/ic3028644  1
2013 Danovich D, Shaik S, Neese F, Echeverría J, Aullón G, Alvarez S. Understanding the nature of the CH⋯HC interactions in alkanes Journal of Chemical Theory and Computation. 9: 1977-1991. DOI: 10.1021/ct400070j  1
2013 Wang Y, Janardanan D, Usharani D, Han K, Que L, Shaik S. Nonheme iron oxidant formed in the presence of H2O2 and acetic acid is the cyclic ferric peracetate complex, not a perferryloxo complex Acs Catalysis. 3: 1334-1341. DOI: 10.1021/cs400134g  1
2013 Shaik S. An anatomy of the two-state reactivity concept: Personal reminiscences in memoriam of Detlef Schröder International Journal of Mass Spectrometry. 354: 5-14. DOI: 10.1016/j.ijms.2013.05.032  1
2013 Danovich D, Shaik S, Chen H. Theoretical Toolkits for Inorganic and Bioinorganic Complexes: Their Applications and Insights Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 1-57. DOI: 10.1016/B978-0-08-097774-4.00901-3  1
2013 Wang Z, Shaik S, Inuzuka H, Wei W. Systems biology approaches in breast cancer studies Breast Cancer Metastasis and Drug Resistance: Progress and Prospects. 2147483647: 329-340. DOI: 10.1007/978-1-4614-5647-6_18  0.36
2013 Danovich D, Shaik S, Rzepa HS, Hoffmann R. A response to the critical comments on "one molecule, two atoms, three views, four bonds?" Angewandte Chemie - International Edition. 52: 5926-5928. DOI: 10.1002/anie.201302350  1
2012 Kang R, Lai W, Yao J, Shaik S, Chen H. How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir? Journal of Chemical Theory and Computation. 8: 3119-27. PMID 26605723 DOI: 10.1021/ct3003942  1
2012 Lai W, Yao J, Shaik S, Chen H. Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals? Journal of Chemical Theory and Computation. 8: 2991-6. PMID 26605712 DOI: 10.1021/ct3005936  1
2012 Chen H, Cho KB, Lai W, Nam W, Shaik S. Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric-Superoxo Complexes. Journal of Chemical Theory and Computation. 8: 915-26. PMID 26593354 DOI: 10.1021/ct300015y  1
2012 Lai W, Cao R, Dong G, Shaik S, Yao J, Chen H. Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation? The Journal of Physical Chemistry Letters. 3: 2315-9. PMID 26292109 DOI: 10.1021/jz3008535  1
2012 Cho KB, Wu X, Lee YM, Kwon YH, Shaik S, Nam W. Evidence for an alternative to the oxygen rebound mechanism in C-H bond activation by non-heme FeIVO complexes Journal of the American Chemical Society. 134: 20222-20225. PMID 23205855 DOI: 10.1021/ja308290r  1
2012 Braïda B, Derat E, Humbel S, Hiberty PC, Shaik S. The valence bond workshop in Paris: the phoenix rises from the ashes or, has a love story with MO-based theories begun? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 4029-30. PMID 23055334 DOI: 10.1002/cphc.201200784  1
2012 Mas-Ballesté R, McDonald AR, Reed D, Usharani D, Schyman P, Milko P, Shaik S, Que L. Intramolecular gas-phase reactions of synthetic nonheme oxoiron(IV) ions: Proximity and spin-state reactivity rules Chemistry - a European Journal. 18: 11747-11760. PMID 22837063 DOI: 10.1002/chem.201200105  1
2012 Inuzuka H, Gao D, Finley LW, Yang W, Wan L, Fukushima H, Chin YR, Zhai B, Shaik S, Lau AW, Wang Z, Gygi SP, Nakayama K, Teruya-Feldstein J, Toker A, et al. Acetylation-dependent regulation of Skp2 function. Cell. 150: 179-93. PMID 22770219 DOI: 10.1016/j.cell.2012.05.038  0.36
2012 Cho KB, Kim EJ, Seo MS, Shaik S, Nam W. Correlating DFT-calculated energy barriers to experiments in nonheme octahedral Fe(IV)O species. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 10444-53. PMID 22714711 DOI: 10.1002/chem.201200096  1
2012 Shaik S, Nucera C, Inuzuka H, Gao D, Garnaas M, Frechette G, Harris L, Wan L, Fukushima H, Husain A, Nose V, Fadda G, Sadow PM, Goessling W, North T, et al. SCF(β-TRCP) suppresses angiogenesis and thyroid cancer cell migration by promoting ubiquitination and destruction of VEGF receptor 2. The Journal of Experimental Medicine. 209: 1289-307. PMID 22711876 DOI: 10.1084/jem.20112446  0.36
2012 Fukushima H, Matsumoto A, Inuzuka H, Zhai B, Lau AW, Wan L, Gao D, Shaik S, Yuan M, Gygi SP, Jimi E, Asara JM, Nakayama K, Nakayama KI, Wei W. SCF(Fbw7) modulates the NFkB signaling pathway by targeting NFkB2 for ubiquitination and destruction. Cell Reports. 1: 434-43. PMID 22708077 DOI: 10.1016/j.celrep.2012.04.002  0.36
2012 Min SH, Lau AW, Lee TH, Inuzuka H, Wei S, Huang P, Shaik S, Lee DY, Finn G, Balastik M, Chen CH, Luo M, Tron AE, Decaprio JA, Zhou XZ, et al. Negative regulation of the stability and tumor suppressor function of Fbw7 by the Pin1 prolyl isomerase. Molecular Cell. 46: 771-83. PMID 22608923 DOI: 10.1016/j.molcel.2012.04.012  0.36
2012 Lai W, Li C, Chen H, Shaik S. Hydrogen-abstraction reactivity patterns from A to Y: the valence bond way. Angewandte Chemie (International Ed. in English). 51: 5556-78. PMID 22566272 DOI: 10.1002/anie.201108398  1
2012 Janardanan D, Usharani D, Shaik S. The origins of dramatic axial ligand effects: Closed-shell Mn VO complexes use exchange-enhanced open-shell states to mediate efficient H abstraction reactions Angewandte Chemie - International Edition. 51: 4421-4425. PMID 22438238 DOI: 10.1002/anie.201200689  1
2012 Usharani D, Zazza C, Lai W, Chourasia M, Waskell L, Shaik S. A single-site mutation (F429H) converts the enzyme CYP 2B4 Into a heme oxygenase: A QM/MM study Journal of the American Chemical Society. 134: 4053-4056. PMID 22356576 DOI: 10.1021/ja211905e  1
2012 Shaik S, Danovich D, Wu W, Su P, Rzepa HS, Hiberty PC. Quadruple bonding in C2 and analogous eight-valence electron species. Nature Chemistry. 4: 195-200. PMID 22354433 DOI: 10.1038/nchem.1263  1
2012 Cho KB, Chen H, Janardanan D, De Visser SP, Shaik S, Nam W. Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter Chemical Communications. 48: 2189-2191. PMID 22252386 DOI: 10.1039/c2cc17610f  1
2012 Lo YC, Li D, Sun Z, Shaik S, Cheng X. High-resolution nondestructive patterning of isolated organic semiconductors Journal of Vacuum Science and Technology B:Nanotechnology and Microelectronics. 30. DOI: 10.1116/1.4757956  0.44
2012 Shaik S, Xu FY, Lai CS, Sinha N, Lai LL. Short-term hydro-thermal scheduling with artificial bee colony Proceedings - International Conference On Machine Learning and Cybernetics. 3: 1247-1251. DOI: 10.1109/ICMLC.2012.6359534  0.44
2012 Li C, Danovich D, Shaik S. Blended hydrogen atom abstraction and proton-coupled electron transfer mechanisms of closed-shell molecules Chemical Science. 3: 1903-1918. DOI: 10.1039/c2sc20115a  1
2012 Cho KB, Shaik S, Nam W. Theoretical investigations into C-H bond activation reaction by nonheme Mn IVO complexes: Multistate reactivity with no oxygen rebound Journal of Physical Chemistry Letters. 3: 2851-2856. DOI: 10.1021/jz301241z  1
2012 Hiberty PC, Volatron F, Shaik S. In defense of the hybrid atomic orbitals Journal of Chemical Education. 89: 575-577. DOI: 10.1021/ed200615j  1
2012 Chen K, Zhang G, Chen H, Yao J, Danovich D, Shaik S. Spin-orbit coupling and outer-core correlation effects in Ir- and Pt-catalyzed C-H activation Journal of Chemical Theory and Computation. 8: 1641-1645. DOI: 10.1021/ct3000537  1
2012 Ying F, Su P, Chen Z, Shaik S, Wu W. DFVB: A density-functional-based valence bond method Journal of Chemical Theory and Computation. 8: 1608-1615. DOI: 10.1021/ct200803h  1
2012 Shaik S. Theory creates a world view on chemistry Nachrichten Aus Der Chemie. 60: 1185-1186. DOI: 10.1002/nadc.201290434  1
2012 Shaik S. Seed germination of Curtisia dentata (assegai tree) in response to various pre-sowing treatments Seed Science and Technology. 40: 448-452.  0.32
2011 Chen H, Lai W, Yao J, Shaik S. Perferryl Fe(V)-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States? Journal of Chemical Theory and Computation. 7: 3049-53. PMID 26598148 DOI: 10.1021/ct200614g  1
2011 Wu W, Su P, Shaik S, Hiberty PC. Classical valence bond approach by modern methods. Chemical Reviews. 111: 7557-93. PMID 21848344 DOI: 10.1021/cr100228r  1
2011 Meir R, Kozuch S, Uhe A, Shaik S. How can theory predict the selectivity of palladium-catalyzed cross-coupling of pristine aromatic molecules? Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 7623-31. PMID 21594911 DOI: 10.1002/chem.201002724  1
2011 Schyman P, Lai W, Chen H, Wang Y, Shaik S. The directive of the protein: How does cytochrome p450 select the mechanism of dopamine formation? Journal of the American Chemical Society. 133: 7977-7984. PMID 21539368 DOI: 10.1021/ja201665x  1
2011 Echeverría J, Aullón G, Danovich D, Shaik S, Alvarez S. Dihydrogen contacts in alkanes are subtle but not faint Nature Chemistry. 3: 323-330. PMID 21430693 DOI: 10.1038/nchem.1004  1
2011 Lai W, Shaik S. Can ferric-superoxide act as a potential oxidant in P450(cam)? QM/MM investigation of hydroxylation, epoxidation, and sulfoxidation. Journal of the American Chemical Society. 133: 5444-52. PMID 21413763 DOI: 10.1021/ja111376n  1
2011 Shaik S, Chen H. Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 16: 841-55. PMID 21373960 DOI: 10.1007/s00775-011-0763-1  1
2011 Chen H, Lai W, Shaik S. Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far? The Journal of Physical Chemistry. B. 115: 1727-42. PMID 21344948 DOI: 10.1021/jp110016u  1
2011 Uhe A, Kozuch S, Shaik S. Automatic analysis of computed catalytic cycles. Journal of Computational Chemistry. 32: 978-85. PMID 21341293 DOI: 10.1002/jcc.21669  1
2011 Usharani D, Janardanan D, Shaik S. Does the TauD enzyme always hydroxylate alkanes, while an analogous synthetic non-heme reagent always desaturates them? Journal of the American Chemical Society. 133: 176-179. PMID 21171573 DOI: 10.1021/ja107339h  1
2011 Shaik S, Chen H, Janardanan D. Exchange-enhanced reactivity in bond activation by metal-oxo enzymes and synthetic reagents Nature Chemistry. 3: 19-27. PMID 21160512 DOI: 10.1038/nchem.943  1
2011 Kozuch S, Shaik S. How to conceptualize catalytic cycles? The energetic span model. Accounts of Chemical Research. 44: 101-10. PMID 21067215 DOI: 10.1021/ar1000956  1
2011 Cho KB, Lai W, Hamberg M, Raman CS, Shaik S. The reaction mechanism of allene oxide synthase: Interplay of theoretical QM/MM calculations and experimental investigations. Archives of Biochemistry and Biophysics. 507: 14-25. PMID 20654573 DOI: 10.1016/  1
2011 Seo MS, Kim NH, Cho KB, So JE, Park SK, Clémancey M, Garcia-Serres R, Latour JM, Shaik S, Nam W. A mononuclear nonheme iron(IV)-oxo complex which is more reactive than cytochrome P450 model compound I Chemical Science. 2: 1039-1045. DOI: 10.1039/c1sc00062d  1
2011 Kumar D, Altun A, Shaik S, Thiel W. Water as biocatalyst in cytochrome P450 Faraday Discussions. 148: 373-383. DOI: 10.1039/c004950f  1
2011 Lühmann N, Hirao H, Shaik S, Müller T. Disilylfluoronium ions - Synthesis, structure, and bonding Organometallics. 30: 4087-4096. DOI: 10.1021/om2003128  1
2011 Janardanan D, Usharani D, Chen H, Shaik S. Modeling C-H abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes: What role do counter ions play? Journal of Physical Chemistry Letters. 2: 2610-2617. DOI: 10.1021/jz201224x  1
2011 Lai W, Chen H, Cohen S, Shaik S. Will P450 cam hydroxylate or desaturate alkanes? QM and QM/MM studies Journal of Physical Chemistry Letters. 2: 2229-2235. DOI: 10.1021/jz2007534  1
2011 Kang R, Chen H, Shaik S, Yao J. Assessment of theoretical methods for complexes of gold(I) and gold(III) with unsaturated aliphatic hydrocarbon: Which density functional should we choose? Journal of Chemical Theory and Computation. 7: 4002-4011. DOI: 10.1021/ct200656p  1
2011 Ploshnik E, Danovich D, Hiberty PC, Shaik S. The nature of the idealized triple bonds between principal elements and the σ origins of trans-bent geometries-a valence bond study Journal of Chemical Theory and Computation. 7: 955-968. DOI: 10.1021/ct100741b  1
2011 Su P, Wu J, Gu J, Wu W, Shaik S, Hiberty PC. Bonding conundrums in the C2 molecule: A valence bond study Journal of Chemical Theory and Computation. 7: 121-130. DOI: 10.1021/ct100577v  1
2011 Shaik S, Milko P, Schyman P, Usharani D, Chen H. Trends in aromatic oxidation reactions catalyzed by cytochrome P450 enzymes: A valence bond modeling Journal of Chemical Theory and Computation. 7: 327-339. DOI: 10.1021/ct100554g  1
2011 Shaik S, Hiberty PC. A primer on qualitative valence bond theory - a theory coming of age Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 18-29. DOI: 10.1002/wcms.7  1
2011 Schröder D, Shaik S. Comment on "a low-spin ruthenium(IV)-oxo complex: Does the spin state have an impact on the reactivity" Angewandte Chemie - International Edition. 50: 3850-3851. DOI: 10.1002/anie.201007636  1
2010 Sawant SC, Wu X, Cho J, Cho KB, Kim SH, Seo MS, Lee YM, Kubo M, Ogura T, Shaik S, Nam W. Water as an oxygen source: Synthesis, characterization, and reactivity studies of a mononuclear nonheme manganese(IV) oxo complex Angewandte Chemie - International Edition. 49: 8190-8194. PMID 20859971 DOI: 10.1002/anie.201000819  1
2010 Lai W, Chen H, Matsui T, Omori K, Unno M, Ikeda-Saito M, Shaik S. Enzymatic ring-opening mechanism of verdoheme by the heme oxygenase: a combined X-ray crystallography and QM/MM study. Journal of the American Chemical Society. 132: 12960-70. PMID 20806922 DOI: 10.1021/ja104674q  1
2010 Shaik S. Valence bond all the way: From the degenerate H-exchange to cytochrome P450 Physical Chemistry Chemical Physics. 12: 8706-8720. PMID 20574583 DOI: 10.1039/c001372m  1
2010 Shaik S, Lai W, Chen H, Wang Y. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs. Accounts of Chemical Research. 43: 1154-65. PMID 20527755 DOI: 10.1021/ar100038u  1
2010 Shaik S, Cohen S, Wang Y, Chen H, Kumar D, Thiel W. P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations. Chemical Reviews. 110: 949-1017. PMID 19813749 DOI: 10.1021/cr900121s  1
2010 Meir R, Chen H, Lai W, Shaik S. Oriented electric fields accelerate diels-alder reactions and control the endo/exo selectivity Chemphyschem. 11: 301-310. DOI: 10.1002/cphc.200900848  1
2009 Shaik S, Chen Z, Wu W, Stanger A, Danovich D, Hiberty PC. An excursion from normal to inverted C-C bonds shows a clear demarcation between covalent and charge-shift C-C bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2658-69. PMID 19823998 DOI: 10.1002/cphc.200900633  1
2009 Liu G, Huang Y, Lu XW, Lu M, Huang XT, Li WM, Jiang ME. Optimization of the model of abdominal aortic aneurysm by co-incubation of calcium chloride and collagenase in rats. Saudi Medical Journal. 30: 1049-53. PMID 19668886  0.8
2009 Song W, Yuan M, Zhao S. Variation of M3 muscarinic receptor expression in different prostate tissues and its significance. Saudi Medical Journal. 30: 1010-6. PMID 19668880  0.56
2009 Tang L, Sun H, Zhang L, Deng JC, Guo H, Zhang L, Liu Q. Effects of the augmenter of liver regeneration on the biological behavior of hepatocellular carcinoma. Saudi Medical Journal. 30: 1001-9. PMID 19668879  0.64
2008 Shaik S, Kumar D, de Visser SP. A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes. Journal of the American Chemical Society. 130: 10128-40. PMID 18616242 DOI: 10.1021/ja8019615  1
2007 Shaik S, Hirao H, Kumar D. Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states-two oxidants conundrum. Natural Product Reports. 24: 533-52. PMID 17534529 DOI: 10.1039/b604192m  0.72
2007 Shaik S, Hirao H, Kumar D. Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states. Accounts of Chemical Research. 40: 532-42. PMID 17488054 DOI: 10.1021/ar600042c  0.72
2005 Shaik S, Kumar D, de Visser SP, Altun A, Thiel W. Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. Chemical Reviews. 105: 2279-328. PMID 15941215 DOI: 10.1021/cr030722j  1
2004 Shaik S, de Visser SP, Kumar D. One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 9: 661-8. PMID 15365903 DOI: 10.1007/s00775-004-0576-6  1
Show low-probability matches.