School of Pharmacy : Shurki Avital

(1) Meshoulam A, Said-Ahmad W, Turich C, Luu N, Jacksier T, Shurki A, et al. Experimental and theoretical study on the formation of volatile sulfur compounds under gas reservoir conditions. Org Geochem 2021;152.

(2) Amrani A, Rosenberg YO, Meshoulam A, Said-Ahmad W, Turich C, Luu N, et al. Sulfur isotopic composition of gas-phase organic sulfur compounds provides insights into the thermal maturation of organic-rich rocks. Geochim Cosmochim Acta 2019;259:91-108.

(3) Mechanism and kinetics of volatile organic sulfur compounds formation and their sulphur isotopes imprint. 29th International Meeting on Organic Geochemistry, IMOG 2019; 2019.

(4) Karach I, Botvinik A, Truhlar DG, Wu W, Shurki A. Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions. Comput Theor Chem 2017;1116:234-241.

(5) Kozela E, Haj C, Hanuš L, Chourasia M, Shurki A, Juknat A, et al. HU-446 and HU-465, Derivatives of the Non-psychoactive Cannabinoid Cannabidiol, Decrease the Activation of Encephalitogenic T Cells. Chem Biol Drug Des 2016;87(1):143-153.

(6) Smoum R, Baraghithy S, Chourasia M, Breuer A, Mussai N, Attar-Namdar M, et al. CB2 cannabinoid receptor agonist enantiomers HU-433 and HU-308: An inverse relationship between binding affinity and biological potency. Proc Natl Acad Sci U S A 2015;112(28):8774-8779.

(7) Sharir-Ivry A, Varatharaj R, Shurki A. Valence bond and enzyme catalysis: A time to break down and a time to build up. Chem Eur J 2015;21(19):7159-7169.

(8) Shurki A, Derat E, Barrozo A, Kamerlin SCL. How valence bond theory can help you understand your (bio)chemical reaction. Chem Soc Rev 2015;44(5):1037-1052.

(9) Sharir-Ivry A, Varatharaj R, Shurki A. Challenges within the linear response approximation when studying enzyme catalysis and effects of mutations. J Chem Theory Comput 2015;11(1):293-302.

(10) Wolanov Y, Shurki A, Prikhodchenko PV, Tripo̘skaya TA, Novotortsev VM, Pedahzur R, et al. Aqueous stability of alumina and silica perhydrate hydrogels: Experiments and computations. Dalton Trans 2014;43(44):16614-16625.

(11) Ansbacher T, Chourasia M, Shurki A. Copper-chaperones with dicoordinated Cu(I)-Unique protection mechanism. Proteins Struct Funct Bioinformatics 2013;81(8):1411-1419.

(12) Ansbacher T, Shurki A. Predicting the coordination number within copper chaperones: Atox1 as case study. J Phys Chem B 2012;116(15):4425-4432.

(13) Ansbacher T, Srivastava HK, Stein T, Baer R, Merkx M, Shurki A. Calculation of transition dipole moment in fluorescent proteins - Towards efficient energy transfer. Phys Chem Chem Phys 2012;14(12):4109-4117.

(14) Amitay M, Shurki A. Hydrolysis of organophosphate compounds by mutant butyrylcholinesterase: A story of two histidines. Proteins Struct Funct Bioinformatics 2011;79(2):352-364.

(15) Sharir-Ivry A, Shnerb T, Štrajbl M, Shurki A. VB/MM protein landscapes: A study of the SN2 reaction in haloalkane dehalogenase. J Phys Chem B 2010;114(6):2212-2218.

(16) Ansbacher T, Srivastava HK, Martin JML, Shurki A. Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study. J Comput Chem 2010;31(1):75-83.

(17) Amitay M, Shurki A. The structure of G117H mutant of butyrylcholinesterase: Nerve agents scavenger. Proteins Struct Funct Bioinformatics 2009;77(2):370-377.

(18) Srivastava HK, Aziz Quntar AA, Azab A, Srebnik M, Shurki A. Comparison of amine-induced cyclization of 6-chloro-1-hexynylphosphonate and isobutyl 7-chlorohept-2-ynoate. Tetrahedron 2009;65(22):4389-4395.

(19) Sharir-Ivry A, Shurki A. A VB/MM view of the identity SN2 valence-bond state correlation diagram in aqueous solution. J Phys Chem A 2008;112(50):13157-13163.

(20) Sharir-Ivry A, Shurki A. VB/MM-the validity of the underlying approximations. J Phys Chem B 2008;112(39):12491-12497.

(21) Sharir-Ivry A, Crown HA, Wu W, Shurki A. Density embedded VB/MM: A hybrid ab initio VB/MM with electrostatic embedding. J Phys Chem A 2008;112(11):2489-2496.

(22) Shnerb T, Lin N, Shurki A. What is the role of the helical domain of Gsα in the GTPase reaction? Biochemistry 2007;46(38):10875-10885.

(23) Al Quntar AAA, Srivastava HK, Srebnik M, Melman A, Ta-Shma R, Shurki A. Formation of diethyl 2-amino-1-cyclopentenylphosphonates: A simple synthesis with a unique mechanism. J Org Chem 2007;72(13):4932-4935.

(24) Shurki A. Valence bond - Rebirth of the phoenix or relic from the stone age. Theor Chem Acc 2006;116(1-3):253-261.

(25) Shurki A, Crown HA. Hybrid ab initio VB/MM method - A valence bond ride through classical landscapes. J Phys Chem B 2005;109(49):23638-23644.

(26) Shurki A, Warshel A. Why Does the Ras Switch "Break" by Oncogenic Mutations? Proteins Struct Funct Genet 2004;55(1):1-10.

(27) Shurki A, Štrajbl M, Schutz CN, Warshel A. Electrostatic Basis for Bioenergetics. Methods Enzymol 2004;380:52-84.

(28) Štrajbl M, Shurki A, Warshel A. Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase. Proc Natl Acad Sci U S A 2003;100(25):14834-14839.

(29) Shurki A, Hiberty PC, Dijkstra F, Shaik S. Aromaticity and antiaromaticity: What role do ionic configurations play in delocalization and induction of magnetic properties? J Phys Org Chem 2003;16(10):731-745.

(30) Štrajbl M, Shurki A, Kato M, Warshel A. Apparent NAC effect in chorismate mutase reflects electrostatic transition state stabilization. J Am Chem Soc 2003;125(34):10228-10237.

(31) Shurki A, Warshel A. Structure/function correlations of proteins using MM, QM/MM, and related approaches: Methods, concepts, pitfalls, and current progress. Adv Protein Chem 2003;66:249-313.

(32) Shurki A, Štrajbl M, Villà J, Warshel A. How much do enzymes really gain by restraining their reacting fragments? J Am Chem Soc 2002;124(15):4097-4107.

(33) Shaik S, Shurki A, Danovich D, Hiberty PC. A different story of π-delocalization - The distortivity of π-electrons and its chemical manifestations. Chem Rev 2001;101(5):1501-1539.

(34) Wu W, Danovich D, Shurki A, Shaik S. Using valence bond theory to understand electronic excited states: Application to the hidden excited state (21Ag) of C2nH2n+2 (n = 2-14) polyenes. J Phys Chem A 2000;104(38):8744-8758.

(35) Galbraith JM, Shurki A, Shaik S. A valence bond study of the bonding in first row transition metal hydride cations: What energetic role does covalency play? J Phys Chem A 2000;104(6):1262-1270.

(36) Shaik S, Shurki A. Valence bond diagrams and chemical reactivity. Angew Chem Int Ed 1999;38(5):586-625.

(37) Shurki A, Hiberty PC, Shaik S. Charge-shift bonding in group IVB halides: A valence bond study of MH3- Cl (M = C, Si, Ge, Sn, Pb) molecules. J Am Chem Soc 1999;121(4):822-834.

(38) Shurki A, Hiberty PC, Shaik S. Erratum: Charge-shift bonding in group IVB halides: A valence bond study of MH3-Cl (M = C, Si, Ge, Sn, Pb) molecules (Journal of the American Chemical Society (1999) 121 (822)). J Am Chem Soc 1999;121(41):9768.

(39) Shurki A, Shaik S. The perfectly resonating state: A chemical model for the transition state. J Mol Struct THEOCHEM 1998;424(1-2):37-45.

(40) Shaik S, Shurki A, Danovich D, Hiberty PC. A different story of benzene. J Mol Struct THEOCHEM 1997;398-399:155-167.

(41) Shurki A, Shaik S. The Distortive Tendency of Benzene π Electrons: How Is It Related to Structural Observables? Angew Chem (Int Ed Engl) 1997;36(20):2205-2208.

(42) Hiberty PC, Danovich D, Shurki A, Shaik S. Why Does Benzene Possess a D6h Symmetry? A Quasiclassical State Approach for Probing π-Bonding and Delocalization Energies. J Am Chem Soc 1995;117(29):7760-7768.