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hlwoodcocks qmmm [21 articles]

Neue Publikationen in hlwoodcocks Bibliothek eingetragen unter dem Bezeichner: qmmm. You can also see everyone's qmmm.
  • 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 **
  • 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 **
  • 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 ** along with 1 person vahmurk
  • 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 **
  • 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 **
  • 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 **
  • Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
    J. Phys. Chem. B, Vol. 110, No. 7. (23 February 2006), pp. 3308-3322.
    by G Lamoureux, B Roux
    posted to drude force-field qmmm by hlwoodcock on 2006-04-05 08:03:55 as **
  • Multiple-Steering QM-MM Calculation of the Free Energy Profile in Chorismate Mutase
    J. Am. Chem. Soc., Vol. 127, No. 19. (18 May 2005), pp. 6940-6941.
    by A Crespo, MA Marti, DA Estrin, AE Roitberg
    posted to chorismate mutase qmmm by hlwoodcock on 2006-03-31 18:46:02 as **
  • A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase
    J. Phys. Chem. B, Vol. 107, No. 49. (11 December 2003), pp. 13728-13736.
    by A Crespo, DA Scherlis, MA Marti, P Ordejon, AE Roitberg, DA Estrin
    posted to qmmm by hlwoodcock on 2006-03-30 23:07:11 as ** along with 1 person loison
  • A pseudobond approach to combining quantum mechanical and molecular mechanical methods
    The Journal of Chemical Physics, Vol. 110, No. 1. (1999), pp. 46-54.
    by Yingkai Zhang, Tai S Lee, Weitao Yang
    posted to qmmm by hlwoodcock on 2006-03-30 23:05:56 as **
  • QM/MM Boundaries Across Covalent Bonds: A Frozen Localized Molecular Orbital-Based Approach for the Effective Fragment Potential Method
    J. Phys. Chem. A, Vol. 104, No. 28. (20 July 2000), pp. 6656-6665.
    by V Kairys, JH Jensen
    posted to qmmm by hlwoodcock on 2006-03-30 23:04:54 as **
  • ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(<i>t</i>-Bu)<sub>3</sub>)<sub>2</sub> + H<sub>2</sub> Oxidative Addition
    J. Phys. Chem., Vol. 100, No. 50. (12 December 1996), pp. 19357-19363.
    by M Svensson, S Humbel, RDJ Froese, T Matsubara, S Sieber, K Morokuma
    posted to oniom qmmm by hlwoodcock on 2006-03-30 23:00:50 as **
  • Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
    Journal of Molecular Biology, Vol. 103, No. 2. (15 May 1976), pp. 227-249.
    by A Warshel, M Levitt
    posted to qmmm by hlwoodcock on 2006-03-30 22:55:49 as **
  • Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals
    Phys. Chem. Chem. Phys., Vol. 2 (2000), pp. 2091-2103.
    by Jürgen Gräfenstein, Dieter Cremer
    posted to ab-initio qchem qmmm by hlwoodcock on 2006-03-30 22:28:49 as ** along with 750 people and 135 groups frauta jspeer jmetz ejmeij pblanchenay dhbradshaw ecome soeleadership jjrodriguez mederly JLMC sbutterfill rsimitev theshadowhost standara chiayung stajich sannama softsimu vlado CameronNeylon emmackinnon fbr susz mazsx cveres johnabender HugoMarcelo dlobo fernand0 dperkel egh samth sora florine ladygoat hopm hellige parmentierf ssn mortimer tinkha V plaugg ansobol mjaz berthelemy eldan pdlug zephoria carloscabanillas Janos bkliethermes nazareno elsantosneto januadiaboli yaroslavvb jurijmlotman geomblog srl bigga treycausey CSG mcphee chandrashekar denns matzke sherrivokey sona cassj lijil hlovise coolger bigmagpie alicetiara yorgos johannsen cavlec smbrower viller jenmy mlzafron tymmail sedging davidr macowell eimaj42jdp Flit BenWillems agallet hawesie sngourlay jolilius rmagf acer ville garyfeng danifazzio willwade gantlord melanieramage mgregg cwb neteler carneym 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ReadingLab political_science_students kdl distance remote TUCS-ES_Lab Quantum_physics_Education WAND sims_phd_cohort_2005 ASR digital_youth Librarians biodiversity_conservation Global_biodiversity_model InformationRetrieval Wikipedia AssistiveTechnology Bioinformatics mathgamespatterns MACLab folksonomy Neuroscience VisionLab Personal-Information-Management CMS Stoc_Proc_Ecology_WG LanguageAndBrain BrainTheory dtl hdm id vds-arg ALF DPR EvolutionaryComputation STS infovis 2ndFloor fammed-publichealth AI eni Biofluid FAB-lab DSS NeuralNetworks mobilecomputing tmig_psycho RETA SITCRC CDG cliamte_change folk_epistemology instaar_graduate_students Projet_ENSIMAG climate_change BUiGEM social_navigation Macroelectronics ARC04 The_Truants QFRMC_ConsumerCredit Plant-Tissue-Simulation METRIK Metaheuristics Boydian_Society eLearning BioinfoCIPF Nutritional_Polymorphisms CaltechCMP SEGAL Optimization location SNE kickOffTUG-Robocup NanoMechanicsofMetals_MPIMF Georouting Child_Support Software-Architecture ParkinsonLab_at_MaRS moernerlab ilps livingthing HUCO-627-W07 elearning_research PLE-TEL-project Femtochemistry_LMU ediadem ENSSIBVeille memoir ILK ColDyn ImatiGESemantic AGH-IISG PRC_SEA TCD-NDS102-Project CAOS Adaptive-Web Microbial-Ecology Flexible_ICT-supported_learning Social_Software_ws_07-08 DialogueResearchGroup AM-VideoGames-Gender dIEMoSIRIS microbiology_nijmegen Europe_GPE ZnO_project ADMiRes Health_Sciences_Librarians Desgin-by-Contract MITCCI Kopelman_Group DarkMarkGroup VivesMinions PostureMobility compneur Philosophy of physics PsychStatsBanter Video based Animation for People Social Informatics @ IU Global_patent_pools Knowledge_Economy_Reform feminist_technoscience Roswell Cancer Crosstalk Parsons MFA DT 2008 Thesis Research
  • QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
    Journal of Molecular Structure: THEOCHEM, Vol. 632, No. 1-3. (15 August 2003), pp. 1-28.
    by Paul Sherwood, Alex H de Vries, Martyn F Guest, Georg Schreckenbach, Catlow, Samuel A French, Alexey A Sokol, Stefan T Bromley, Walter Thiel, Alex J Turner
    posted to qmmm by hlwoodcock on 2006-03-30 22:12:34 as **
  • Triosephosphate isomerase: a theoretical comparison of alternative pathways
    J. Am. Chem. Soc., Vol. 123, No. 10. (2001), pp. 2284-2290.
    by Q Cui, M Karplus
    posted to basis calculations catalysis computer-simulation dynamics enzyme gaussian-type mechanism methods model molecular-orbital molecules organic- proton-transfer qmmm bibtex-import by hlwoodcock on 2006-03-30 04:01:37 as **
  • Combining ab initio and density functional theories with semiempirical methods
    J. Chem. Phys., Vol. 117, No. 12. (2002), pp. 5617-5631.
    by Q Cui, H Guo, M Karplus
    posted to basis bond charge combined computer-simulation condensed-phase fluctuating gaussian-type geometry isomerase method methods molecular-orbital movb optimization qmmm quantum triosephosphate bibtex-import by hlwoodcock on 2006-03-30 04:01:30 as **
  • Reaction mechanism of chorismate mutase studied by the combined potentials of quantum mechanics and molecular mechanics
    J. Phys. Chem. B, Vol. 106, No. 46. (2002), pp. 12059-12065.
    by YS Lee, SE Worthington, M Krauss, BR Brooks
    posted to active-site bacillus-subtilis catalysis catalytic claisen electrostatic enzyme mechanism prephenate qmmm rearrangement selection transition-state bernie by hlwoodcock on 2006-03-30 03:59:15 as **
  • Hiv-1 protease cleavage mechanism: a theoretical investigation based on classical md simulation and reaction path calculations using a hybrid qm/mm potential
    Theochem-Journal of Molecular Structure, Vol. 423, No. 1-2. (1998), pp. 79-92.
    by DC Chatfield, KP Eurenius, BR Brooks
    posted to active-site aqueous-solution aspartic binding catalysis chemical combined computer dynamics enzyme free-energies hiv-protease human immunodeficiency inhibitor mechanism molecular molecular-dynamics phospholipase-a2 potential proteinases qmmm quantum simulation state-analog virus-1 bernie by hlwoodcock on 2006-03-30 03:59:14 as **
  • Catalytic mechanism of aldose reductase studied by the combined potentials of quantum mechanics and molecular mechanics
    Biophysical Chemistry, Vol. 70, No. 3. (1998), pp. 203-216.
    by YS Lee, M Hodoscek, BR Brooks, PF Kador
    posted to active-site aldehyde aldose binding catalytic combined complications crystal-structure diabetic donor dynamics enzyme inhibition mechanism mutagenesis mutant nadph potentials proton qmmm reductase simulations site-directed tyrosine-48 bernie by hlwoodcock on 2006-03-30 03:59:13 as **
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