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hlwoodcocks library [996 articles]

Neue Artikel in hlwoodcocks Bibliothek.
  • Optimization of parameters for semiempirical methods II. Applications
    Journal of Computational Chemistry, Vol. 10, No. 2. (1989), pp. 221-264.
    by James JP Stewart
    posted to no-tag by hlwoodcock on 2007-02-13 19:58:42 as **
  • Optimization of parameters for semiempirical methods I. Method
    Journal of Computational Chemistry, Vol. 10, No. 2. (1989), pp. 209-220.
    by James JP Stewart
    posted to no-tag by hlwoodcock on 2007-02-13 19:58:22 as **
  • The synchronous-transit method for determining reaction pathways and locating molecular transition states
    Chemical Physics Letters, Vol. 49 (July 1977), pp. 225-232.
    by TA Halgren, WN Lipscomb
    posted to no-tag by hlwoodcock on 2007-02-13 19:26:56 as **
  • QM/MM calculations of kinetic isotope effects in the chorismate mutase active site.
    Org Biomol Chem, Vol. 1, No. 3. (7 February 2003), pp. 483-487.
    by S Martí, V Moliner, I Tuñón, IH Williams
    posted to no-tag by hlwoodcock on 2007-02-13 19:04:59 as **
  • Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase
    J. Am. Chem. Soc., Vol. 125, No. 23. (11 June 2003), pp. 6892-6899.
    by CRW Guimaraes, MP Repasky, J Chandrasekhar, J Tirado-Rives, WL Jorgensen
    posted to no-tag by hlwoodcock on 2007-02-13 18:53:31 as **
  • A definitive mechanism for chorismate mutase.
    Biochemistry, Vol. 44, No. 31. (9 August 2005), pp. 10443-10448.
    by X Zhang, X Zhang, TC Bruice
    posted to qmmm scc-dftb by hlwoodcock on 2007-02-13 18:14:09 as **
  • Ethidium and Proflavine Binding to a 2',5'-Linked RNA Duplex
    J. Am. Chem. Soc. (10 November 2006)
    by ED Horowitz, NV Hud
    posted to no-tag by hlwoodcock on 2006-11-19 08:00:49 as **
  • Unexpected Acetylcholinesterase Activity of Cocaine Esterases
    J. Am. Chem. Soc. (11 November 2006)
    by CJ Rogers, LM Eubanks, TJ Dickerson, KD Janda
    posted to no-tag by hlwoodcock on 2006-11-19 07:59:37 as **
  • Modification of Aniline Containing Proteins Using an Oxidative Coupling Strategy
    J. Am. Chem. Soc. (14 November 2006)
    by JM Hooker, AP Esser-Kahn, MB Francis
    posted to no-tag by hlwoodcock on 2006-11-19 07:58:01 as **
  • The Nature and Extent of <img src="http://pubs.acs.org/images/gifchars/pi.gif" border="0">-Stabilization within Foiled Carbenes
    J. Am. Chem. Soc. (15 November 2006)
    by JL Mieusset, UH Brinker
    posted to no-tag by hlwoodcock on 2006-11-19 07:57:28 as **
  • High-Performance Organic Semiconductors: Asymmetric Linear Acenes Containing Sulphur
    J. Am. Chem. Soc. (16 November 2006)
    by ML Tang, T Okamoto, Z Bao
    posted to no-tag by hlwoodcock on 2006-11-19 07:54:55 as **
  • Farnesyl Diphosphate Synthase: The Art of Compromise between Substrate Selectivity and Stereoselectivity
    J. Am. Chem. Soc. (17 November 2006)
    by HV Thulasiram, CD Poulter
    posted to no-tag by hlwoodcock on 2006-11-19 07:53:34 as **
  • Generation and Reactivity of Simple Chloro(aryl)carbenes within the Cavities of Nonacidic Zeolites
    J. Am. Chem. Soc., Vol. 128, No. 46. (22 November 2006), pp. 14836-14844.
    by R Moya-Barrios, FL Cozens
    posted to no-tag by hlwoodcock on 2006-11-19 07:49:26 as **
  • Light-Induced Flipping of a Conserved Glutamine Sidechain and Its Orientation in the AppA BLUF Domain
    J. Am. Chem. Soc. (2 November 2006)
    by JS Grinstead, M Avila-Perez, KJ Hellingwerf, R Boelens, R Kaptein
    posted to no-tag by hlwoodcock on 2006-11-19 07:48:15 as **
  • Synthesis of Methane in Nanotube Channels by a Flash
    J. Am. Chem. Soc. (2 November 2006)
    by DZ Guo, ZQ Xue, Q Chen, GM Zhang, ZX Zhang, ZN Gu
    posted to no-tag by hlwoodcock on 2006-11-19 07:47:31 as **
  • Multimodal Image-Guided Enzyme/Prodrug Cancer Therapy
    J. Am. Chem. Soc. (3 November 2006)
    by C Li, PT Winnard, T Takagi, D Artemov, ZM Bhujwalla
    posted to no-tag by hlwoodcock on 2006-11-19 07:46:09 as ** along with 1 person mastard
  • Measurement of the <img src="http://pubs.acs.org/images/gifchars/alpha.gif" border="0">-Secondary Kinetic Isotope Effect for the Reaction Catalyzed by Mammalian Protein Farnesyltransferase
    J. Am. Chem. Soc. (3 November 2006)
    by JE Pais, KE Bowers, CA Fierke
    posted to no-tag by hlwoodcock on 2006-11-19 07:45:04 as **
  • Hydration of Mononucleotides
    J. Am. Chem. Soc. (7 November 2006)
    by D Liu, T Wyttenbach, MT Bowers
    posted to no-tag by hlwoodcock on 2006-11-19 07:42:58 as **
  • A Synthetic Mimic of Protein Inner Space: Buried Polar Interactions in a Deep Water-Soluble Host
    J. Am. Chem. Soc. (8 November 2006)
    by SM Butterfield, J Rebek
    posted to no-tag by hlwoodcock on 2006-11-19 07:42:08 as **
  • An ab Initio Benchmark Study of Hydrogen Bonded Formamide Dimers
    J. Phys. Chem. A, Vol. 110, No. 45. (16 November 2006), pp. 12512-12518.
    by JA Frey, S Leutwyler
    posted to ab-initio basis-sets benchmark hydrogen-bond hydrogen-bonded by hlwoodcock on 2006-11-19 04:20:58 as **
  • Comparison of implicit solvent models for the simulation of protein-surface interactions
    Journal of Computational Chemistry, Vol. 27, No. 16. (2006), pp. 1908-1922.
    by Yu Sun, Robert A Latour
    posted to solvation by hlwoodcock on 2006-11-06 01:45:00 as **
  • Folding Transition-State and Denatured-State Ensembles of FSD-1 from Folding and Unfolding Simulations
    J. Phys. Chem. B, Vol. 110, No. 43. (2 November 2006), pp. 22001-22008.
    by H Lei, SG Dastidar, Y Duan
    posted to possible-projects by hlwoodcock on 2006-10-26 07:21:04 as **
  • <i>Mycobacterium tuberculosis</i> <img src="http://pubs.acs.org/images/gifchars/beta2.gif" border="0" align="middle">-Ketoacyl-Acyl Carrier Protein (ACP) Reductase: Kinetic and Chemical Mechanisms
    Biochemistry, Vol. 45, No. 43. (31 October 2006), pp. 13064-13073.
    by RG Silva, LPS Decarvalho, JS Blanchard, DS Santos, LA Basso
    posted to possible-projects by hlwoodcock on 2006-10-24 15:54:15 as **
  • Mechanistic Investigations of 1-Aminocyclopropane 1-Carboxylic Acid Oxidase with Alternate Cyclic and Acyclic Substrates
    Biochemistry, Vol. 45, No. 43. (31 October 2006), pp. 13108-13117.
    by J Thrower, LM Mirica, KP Mccusker, JP Klinman
    posted to mechanism possible-projects by hlwoodcock on 2006-10-24 15:53:04 as **
  • Deacylation Transition States of a Bacterial DD-Peptidase
    Biochemistry, Vol. 45, No. 43. (31 October 2006), pp. 13074-13082.
    by SA Adediran, I Kumar, RF Pratt
    posted to betalactamase mechanism by hlwoodcock on 2006-10-24 15:50:58 as *****
  • QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.
    J Comput Chem, Vol. 27, No. 12. (September 2006), pp. 1463-1475.
    by S Sinnecker, F Neese
    posted to dft qm-mm qmmm spectroscopy by hlwoodcock on 2006-08-29 04:05:33 as ** along with 2 people loison kimikazu
  • An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations
    J. Chem. Theory Comput. (5 August 2006)
    by T Laino, F Mohamed, A Laio, M Parrinello
    posted to qm-mm qmmm simulations by hlwoodcock on 2006-08-29 04:02:33 as **
  • Molecular Dynamics Simulations on the <i>Escherichia</i> <i>coli</i> Ammonia Channel Protein AmtB: Mechanism of Ammonia/Ammonium Transport
    J. Am. Chem. Soc., Vol. 128, No. 33. (23 August 2006), pp. 10876-10884.
    by Y Lin, Z Cao, Y Mo
    posted to md simulations by hlwoodcock on 2006-08-16 18:57:28 as **
  • Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II
    J. Am. Chem. Soc., Vol. 128, No. 33. (23 August 2006), pp. 10808-10818.
    by M Hoffmann, M Wanko, P Strodel, PH Konig, T Frauenheim, K Schulten, W Thiel, E Tajkhorshid, M Elstner
    posted to qm-mm qmmm sccdftb by hlwoodcock on 2006-08-16 18:51:32 as **
  • Conformational Equilibrium of 1,2-Dichloroethane in Water: Comparison of PCM and RISM-SCF Methods
    J. Phys. Chem. B, Vol. 110, No. 32. (17 August 2006), pp. 16018-16025.
    by JY Lee, N Yoshida, F Hirata
    posted to implicit pcm by hlwoodcock on 2006-08-10 18:44:12 as **
  • Kinetic and Chemical Mechanism of <img src="http://pubs.acs.org/images/gifchars/alpha.gif" border="0">-Isopropylmalate Synthase from <i>Mycobacterium tuberculosis</i>
    Biochemistry, Vol. 45, No. 29. (25 July 2006), pp. 8988-8999.
    by LPS Decarvalho, JS Blanchard
    posted to mechanisms possible-projects qmmm by hlwoodcock on 2006-07-18 20:59:07 as **
  • A Second Look at Canonical Sampling of Biomolecules Using Replica Exchange Simulation
    J. Chem. Theory Comput., Vol. 2, No. 4. (11 July 2006), pp. 1200-1202.
    by DM Zuckerman, E Lyman
    posted to exchange replica replica-exchange by hlwoodcock on 2006-07-11 06:33:32 as **
  • Molecular Modeling the Reaction Mechanism of Serine-Carboxyl Peptidases
    J. Chem. Theory Comput., Vol. 2, No. 4. (11 July 2006), pp. 1168-1175.
    by K Bravaya, A Bochenkova, B Grigorenko, I Topol, S Burt, A Nemukhin
    posted to qm-mm qmmm by hlwoodcock on 2006-07-11 06:30:39 as **
  • Assessment of Model Chemistries for Noncovalent Interactions
    J. Chem. Theory Comput., Vol. 2, No. 4. (11 July 2006), pp. 1009-1018.
    by Y Zhao, DG Truhlar
    posted to benchmark methods by hlwoodcock on 2006-07-11 06:27:58 as **
  • X-ray Structure of Human Acid-beta-Glucosidase Covalently Bound to Conduritol-B-Epoxide: IMPLICATIONS FOR GAUCHER DISEASE
    J. Biol. Chem., Vol. 280, No. 25. (24 June 2005), pp. 23815-23819.
    by Lakshmanane Premkumar, Anu R Sawkar, Swetlana Boldin-Adamsky, Lilly Toker, Israel Silman, Jeffery W Kelly, Anthony H Futerman, Joel L Sussman
    posted to gauchers by hlwoodcock on 2006-07-05 21:52:28 as **
  • Analyses of Variant Acid beta-Glucosidases: EFFECTS OF GAUCHER DISEASE MUTATIONS
    J. Biol. Chem., Vol. 281, No. 7. (17 February 2006), pp. 4242-4253.
    by Benjamin Liou, Andrzej Kazimierczuk, Min Zhang, Ronald C Scott, Rashmi S Hegde, Gregory A Grabowski
    posted to gauchers by hlwoodcock on 2006-07-05 21:51:19 as **
  • Improved Treatment of the Protein Backbone in Empirical Force Fields
    J. Am. Chem. Soc., Vol. 126, No. 3. (28 January 2004), pp. 698-699.
    by AD Mackerell, M Feig, CL Brooks
    posted to cmap by hlwoodcock on 2006-06-15 23:02:51 as **
  • Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
    Journal of Computational Chemistry, Vol. 25, No. 11. (2004), pp. 1400-1415.
    by Alexander D Mackerell, Michael Feig, Charles L Brooks
    posted to cmap by hlwoodcock on 2006-06-15 23:02:35 as ** along with 1 person dgront
  • A combined explicit-implicit method for high accuracy reaction path integration
    The Journal of Chemical Physics, Vol. 124, No. 22. (2006)
    by Steven K Burger, Weitao Yang
    posted to path by hlwoodcock on 2006-06-14 07:18:09 as **
  • A new approach to counterpoise correction to BSSE.
    J Comput Chem, Vol. 27, No. 11. (August 2006), pp. 1203-1210.
    by A Galano, JR Alvarez-Idaboy
    posted to bsse quantum by hlwoodcock on 2006-06-14 07:14:38 as **
  • Assigning the Protonation States of the Key Aspartates in <img src="http://pubs.acs.org/images/gifchars/beta2.gif" border="0" align="middle">-Secretase Using QM/MM X-ray Structure Refinement
    J. Chem. Theory Comput. (7 June 2006)
    by N Yu, SA Hayik, B Wang, N Liao, CH Reynolds, KM Merz
    posted to qm-mm qmmm x-ray by hlwoodcock on 2006-06-14 07:12:40 as **
  • Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase Systems
    J. Chem. Theory Comput. (8 June 2006)
    by N Gonzalez-Garcia, J Pu, A Gonzalez-Lafont, JM Lluch, DG Truhlar
    posted to path transition-states by hlwoodcock on 2006-06-14 07:10:37 as **
  • MOLECULAR-STRUCTURE OF THE ACYL-ENZYME INTERMEDIATE IN BETA-LACTAM HYDROLYSIS AT 1.7 ANGSTROM RESOLUTION
    NATURE, Vol. 359 (OCT FebruaryFebruary 1992), pp. 700-705.
    by NCJ Strynadka, H Adachi, SE Jensen, K Johns, A Sielecki, C Betzel, K Sutoh, MNG James
    posted to k22 by hlwoodcock on 2006-05-31 09:31:20 as **
  • EXTENDED-SPECTRUM AND INHIBITOR-RESISTANT TEM-TYPE BETA-LACTAMASES - MUTATIONS, SPECIFICITY, AND 3-DIMENSIONAL STRUCTURE
    ANTIMICROBIAL AGENTS AND CHEMOTHERAPY, Vol. 39 (DEC 1995), pp. 2593-2601.
    by JR Knox
    posted to k22 by hlwoodcock on 2006-05-31 09:31:20 as **
  • Mechanisms of antibiotic resistance and tolerance in Streptococcus pneumoniae
    MICROBES AND INFECTION, Vol. 2 (DEC 2000), pp. 1855-1864.
    by E Charpentier, E Tuomanen
    posted to k22 by hlwoodcock on 2006-05-31 09:31:20 as **
  • Extended-spectrum beta-lactamases in the 21st century: Characterization, epidemiology, and detection of this important resistance threat
    CLINICAL MICROBIOLOGY REVIEWS, Vol. 14 (OCT 2001), pp. 933-951.
    by PA Bradford
    posted to k22 by hlwoodcock on 2006-05-31 09:31:20 as **
  • Persistence of antibiotic resistant bacteria
    CURRENT OPINION IN MICROBIOLOGY, Vol. 6 (OCT 2003), pp. 452-456.
    by DI Andersson
    posted to k22 by hlwoodcock on 2006-05-31 09:31:20 as **
  • Antimicrobials - Antimicrobials: time to act! Editorial overview
    CURRENT OPINION IN MICROBIOLOGY, Vol. 6 (OCT 2003), pp. 425-426.
    by P Courvalin, J Davies
    posted to k22 by hlwoodcock on 2006-05-31 09:31:20 as **
  • Inhibition of class A and class C beta-lactamases by penems: Crystallographic structures of a novel 1,4-thiazepine intermediate
    BIOCHEMISTRY, Vol. 42 (NOV JanuaryAugust 2003), pp. 13152-13159.
    by M Nukaga, T Abe, AM Venkatesan, TS Mansour, RA Bonomo, JR Knox
    posted to k22 by hlwoodcock on 2006-05-31 09:31:20 as **
  • Antibacterial agents: Solutions for the evolving problems of resistance
    BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, Vol. 13 (DEC January 2003), pp. 4159-4161.
    by JA Sutcliffe
    posted to k22 by hlwoodcock on 2006-05-31 09:31:20 as **
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