jmparks's library 73 articles Export

	A myoglobin variant with a polar substitution in a conserved hydrophobic cluster in the heme binding pocket [My Copy] Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology, Vol. 1341, No. 1. (1997) by Robert Maurus, Christopher M. Overall, Ralf Bogumil, et al.Yaoguang Luo, A. Grant Mauk, Michael Smith, Gary D. Brayer posted to x-ray myoglobin by jmparks on 2009-10-15 17:04:50 as
	Comparison of simple potential functions for simulating liquid water [My Copy] The Journal of Chemical Physics, Vol. 79, No. 2. (1983), pp. 926-935. by William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, Michael L. Klein posted to tip3p by jmparks on 2009-10-15 16:46:35 as along with 17 people and 1 group fralium bmduggan kulinskii ibuch Lombardo_7 paddydu dfgreen softsimu mleis ttjoseph ffranca easybakemuffin ashaytan RamuAnandakrishnan r2s2 pavanghatty Diego_Prada CMB
	Importance of the CMAP correction to the CHARMM22 protein force field: dynamics of hen lysozyme. [My Copy] Biophys J, Vol. 90, No. 4. (15 February 2006) by M. Buck, S. Bouguet-Bonnet, R. W. Pastor, A. D. MacKerell posted to molecular_dynamics charmm by jmparks on 2009-10-15 16:43:58 as along with 1 person allmensch
	All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins† [My Copy] The Journal of Physical Chemistry B, Vol. 102, No. 18. (1 April 1998), pp. 3586-3616. by A. D. MacKerell, D. Bashford, Bellott, et al.R. L. Dunbrack, J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, M. Karplus posted to molecular_dynamics force_field charmm by jmparks on 2009-10-15 16:39:07 as along with 12 people dsmueller rpetrenko jrperillaj Diego_Prada oceanwind dfgreen mkrishna timg dimka ttjoseph papatonyhill ssomani
	A smooth particle mesh Ewald method [My Copy] The Journal of Chemical Physics, Vol. 103, No. 19. (1995), pp. 8577-8593. by Ulrich Essmann, Lalith Perera, Max L. Berkowitz, Tom Darden, Hsing Lee, Lee G. Pedersen posted to pme molecular_dynamics by jmparks on 2009-10-15 16:37:36 as along with 15 people and 2 groups rpetrenko A_Coletta_Thesis r2s2 charris5 pavanghatty sobolevnrm choonpeng lillekatt and_ped10 easybakemuffin RamuAnandakrishnan ashaytan mikaellund 6rheology jteyra Structural Biology Group TorVergata baker-group
	Catalytic Mechanism of DNA Backbone Cleavage by the Restriction Enzyme EcoRV: A Quantum Mechanical/Molecular Mechanical Analysis [My Copy] Biochemistry, Vol. 48, No. 38. (29 September 2009), pp. 9061-9075. by Petra Imhof, Stefan Fischer, Jeremy C. Smith posted to qmmm enzyme by jmparks on 2009-10-06 18:58:02 as
	The PSIPRED protein structure prediction server [My Copy] Bioinformatics, Vol. {16} (2000) by L. J. McGuffin, K. Bryson, D. T. Jones posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Protein secondary structure prediction based on position-specific scoring matrices [My Copy] J. Mol. Bio., Vol. {292} (1999) by D. T. Jones posted to mercury by jmparks on 2009-10-05 19:15:08 as
	WebMO Pro. WebMO, LLC, Holland, MI, USA. Available from http://www.webmo.net. [My Copy] by J. R. Schmidt, W. F. Polik posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Untitled [My Copy] by C. Momany, A. O. Summers, C. Cagle, J. Teske posted to mercury merb by jmparks on 2009-10-05 19:15:08 as
	Density functional theory of biologically relevant metal centers [My Copy] Ann. Rev. Phys. Chem., Vol. {50} ({1999}) by P. E. M. Siegbahn, M. R. A. Blomberg posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods [My Copy] Chem. Rev., Vol. {100}, No. {2}. ({2000}) by P. E. M. Siegbahn, M. R. A. Blomberg posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Natural-Population Analysis [My Copy] J. Chem. Phys., Vol. {83} ({1985}) by A. E. Reed, R. B. Weinstock, F. Weinhold posted to npa nbo by jmparks on 2009-10-05 19:15:08 as
	On the role of D orbitals in SF6 [My Copy] J. Am. Chem. Soc., Vol. {108} ({1986}) by A. E. Reed, F. Weinhold posted to npa nbo by jmparks on 2009-10-05 19:15:08 as
	Mercury-alkyl bond cleavage based on organomercury lyase [My Copy] Angew. Chem. Int. Ed., Vol. {47} (2008) by H. Strasdeit posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Assistance of protodemercuration by bis-thiol ligation and nucleophilic catalysis - A model study which relates to the organomercurial lyase reaction [My Copy] J. Am. Chem. Soc., Vol. {109} ({1987}) by E. Gopinath, T. C. Bruice posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Model studies relating to the reactions catalyzed by enzymes of the organomercurial detoxification system in bacteria [My Copy] Biochemistry, Vol. {27} ({1988}) by E. Gopinath, T. C. Bruice posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint [My Copy] Chem. Rev., Vol. {88} ({1988}) by A. E. Reed, L. A. Curtiss, F. Weinhold posted to nbo by jmparks on 2009-10-05 19:15:08 as
	MECHANISM OF MERCURY(II) REDUCTASE AND INFLUENCE OF LIGATION ON THE REDUCTION OF MERCURY(II) BY A WATER-SOLUBLE 1,5-DIHYDROFLAVIN [My Copy] PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, Vol. {86}, No. {9}. (MAY {1989}) by E. Gopinath, T. Tw Kaare, E. Tc Bruic posted to mercury by jmparks on 2009-10-05 19:15:08 as
	The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes [My Copy] J. Biol. Inorg. Chem., Vol. {11}, No. {6}. (SEP {2006}) by Per E. M. Siegbahn posted to transition_metal enzyme dft by jmparks on 2009-10-05 19:15:08 as
	Modeling enzymatic reactions involving transition metals [My Copy] Acc. Chem. Res., Vol. {39}, No. {10}. (OCT {2006}) by Per E. M. Siegbahn, Tomasz Borowski posted to transition_metal enzyme dft by jmparks on 2009-10-05 19:15:08 as
	Bacterial mercury resistance from atoms to ecosystems [My Copy] FEMS Microbiology Reviews, Vol. 27 (2003), pp. 355-384. by Tamar Barkay, Susan M. Miller, Anne O. Summers posted to mercury mer by jmparks on 2009-10-05 19:15:08 as
	Organomercurial lyase and mercuric ion reductase: Nature's detoxification catalyst [My Copy] Acc. Chem. Res., Vol. 23 (1990), pp. 301-308. by M. J. Moore, M. D. Distefano, L. D. Zydowsky, R. T. Cummings, C. T. Walsh posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Crystal structure of MerB, the orgaomercurial lyase involved in a bacterial mercury resistance system [My Copy] J. Biol. Chem., Vol. 284 (2008), pp. 938-944. by J. Lafrance Vanasse, M. Lefebvre, P. Di Lello, J. Sygusch, J. G. Omichinski posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials [My Copy] Theo. Chem. Acc., Vol. 97 (1997), pp. 119-124. by K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy [My Copy] Phys. Chem. Chem. Phys., Vol. 7 (2005), pp. 3297-3305. by Florian Weigend, Reinhard Ahlrichs posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Mechanistic studies of a protonolytic organomercurial cleaving enzyme - Bacterial organomercurial lyase [My Copy] Biochemistry, Vol. 25 (1986), pp. 7192-7200. by T. P. Begley, A. E. Walts, C. T. Walsh posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Bacterial organomercurial lyase - Overproduction, isolation, and characterization [My Copy] Biochemistry, Vol. 25 (1986), pp. 7186-7192. by T. P. Begley, A. E. Walts, C. T. Walsh posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Energy-adjusted ab initio pseudopotentials for the 2nd and 3rd row transition elements [My Copy] Theo. Chem. Acc., Vol. 77 (1990), pp. 123-141. by D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss posted to mercury by jmparks on 2009-10-05 19:15:08 as
	NMR structural studies reveal a novel protein fold for MerB, the organomercurial lyase involved in the bacterial mercury resistance system [My Copy] Biochemistry, Vol. 43 (2004), pp. 8322-8332. by Paola . Lello, Gregory C. Benison, Homayoun Valafar, et al.Keith E. Pitts, Anne O. Summers, Pascale Legault, James G. Omichinski posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements [My Copy] Theo. Chem. Acc., Vol. 114 (2005), pp. 283-296. by Kirk A. Peterson, Cristina Puzzarini posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data [My Copy] Chem. Phys., Vol. 311 (2005), pp. 227-244. by D. Figgen, G. Rauhut, M. Dolg, H. Stoll posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Theoretical study of the electronic structure and of the mercury-carbon bonding of methylmercury(II) compounds [My Copy] J. Phys. Chem., Vol. 99 (1995), pp. 12743-12750. by V. Barone, A. Bencini, F. Totti, M. G. Uytterhoeven posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Theoretical characterization of the mechanism of Hg-C bond cleavage by halogenic acids [My Copy] Organometallics, Vol. 15 (1996), pp. 1465-1469. by V. Barone, A. Bencini, F. Totti, M. G. Uytterhoeven posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Comparison between post-Hartree-Fock and DFT methods for the study of strength and mechanism of cleavage of Hg-C bond [My Copy] Int. J. Quantum Chem., Vol. 61 (1997), pp. 361-367. by V. Barone, A. Bencini, F. Totti, M. G. Uytterhoeven posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Ab initio relativistic effective potentials with spin-orbit operators. IV. Cs through Rn [My Copy] J. Chem. Phys., Vol. 93 (1990), pp. 6654-6670. by R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, P. A. Christiansen posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Molecular view of the anomalous acidities of Sn2+, Pb2+ and Hg2+ [My Copy] J. Am. Chem. Soc. ({2004}) by H. Cox, A. J. Stace posted to mercury by jmparks on 2009-10-05 19:15:08 as
	The first structurally authenticated organomercury(1+) thioether complexes - Mercury-carbon bond activation related to the mechanism of the bacterial enzyme organomercurial lyase [My Copy] Eur. J. Inorg. Chem. (2004), pp. 2301-2312. by M. Wilhelm, S. Deeken, E. Berssen, et al.W. Saak, A. Lutzen, R. Koch, H. Strasdeit posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Cleaving C-Hg bonds: two thiolates are better than one [My Copy] Nat. Chem. Bio., Vol. 3 ({2007}), pp. 537-538. by Susan M. Miller posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Biochemistry - Toward methylmercury bioremediation [My Copy] Science, Vol. {317} (2007) by James G. Omichinski posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Calculation of the structures, stabilities, and properties of mercury sulfide species in aqueous solution [My Copy] J. Phys. Chem. A, Vol. 105 (2001), pp. 935-941. by J. A. Tossell posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Computational studies of the coordination stereochemistry, bonding, and metal selectivity of mercury [My Copy] J. Phys. Chem. A, Vol. 110 (2006), pp. 452-462. by H. C. Tai, Carmay Lim posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Calculation of the energetics for the oligomerization of gas phase HgO and HgS and for the solvolysis of crystalline HgO and HgS [My Copy] J. Phys. Chem. A, Vol. 110 (2006), pp. 2571-2578. by J. A. Tossell posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Study of relativistic effects on nuclear shieldings using density-functional theory and spin-orbit pseudopotentials [My Copy] JOURNAL OF CHEMICAL PHYSICS, Vol. {114}, No. {1}. (JAN {2001}) by J. Vaara, O. L. Malkina, H. Stoll, V. G. Malkin, M. Kaupp posted to mercury by jmparks on 2009-10-05 19:15:08 as
	OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .3. EXTENSION OF PM3 TO BE, MG, ZN, GA, GE, AS, SE, CD, IN, SN, SB, TE, HG, TL, PB, AND BI [My Copy] JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. {12}, No. {3}. (APR {1991}) by T. Jjp Stewar posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Ab initio studies of the dimers (HgH2)(2) and (HgMe2)(2). Metallophilic attraction and the van der Waals radii of mercury [My Copy] PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. {2}, No. {11}. ({2000}) by P. Pyykko, M. Straka posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Density functional analysis of C-13 and H-1 chemical shifts and bonding in mercurimethanes and organomercury hydrides: The role of scalar relativistic, spin-orbit, and substituent effects [My Copy] JOURNAL OF CHEMICAL PHYSICS, Vol. {108}, No. {9}. (MAR {1998}) by M. Kaupp, O. L. Malkina posted to mercury by jmparks on 2009-10-05 19:15:08 as
	MERCURY ORGANOMETALLIC COMPOUNDS - CLASSIFICATION AND ANALYSIS OF CRYSTALLOGRAPHIC AND STRUCTURAL DATA [My Copy] JOURNAL OF ORGANOMETALLIC CHEMISTRY, Vol. {495}, No. {1-2}. (JUN {1995}) by Y. Ce Hollowa, M. Melnik posted to mercury by jmparks on 2009-10-05 19:15:08 as
	AM1 CALCULATIONS FOR COMPOUNDS CONTAINING MERCURY [My Copy] ORGANOMETALLICS, Vol. {8}, No. {6}. (JUN {1989}) by R. Mjs Dewa, E. Cx Ji posted to mercury by jmparks on 2009-10-05 19:15:08 as
	Phytoremediation of methylmercury pollution: merB expression in Arabidopsis thaliana confers resistance to organomercurials [My Copy] PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, Vol. {96}, No. {12}. (JUN {1999}) by S. P. Bizily, C. L. Rugh, A. O. Summers, R. B. Meagher posted to mercury by jmparks on 2009-10-05 19:15:07 as

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mercury	46
enzyme	10
dft	6
semiempirical	5
qmmm	4
cluster	3
mer	3
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nbo	3
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charmm	2
free_energy	2
merb	2
npa	2
transition_metal	2
catalysis	1
cdc25	1
cosmo	1
docking	1
force_field	1
helix	1
mechanism	1
mfep	1
myoglobin	1
pcm	1
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pme	1
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pubmed	1
redox	1
scholar	1
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