Protein folding using fragment assembly and physical energy function (Englisch)
Nationallizenz
- Neue Suche nach: Kim, Seung-Yeon
- Neue Suche nach: Lee, Weontae
- Neue Suche nach: Lee, Julian
- Neue Suche nach: Kim, Seung-Yeon
- Neue Suche nach: Lee, Weontae
- Neue Suche nach: Lee, Julian
In:
The Journal of Chemical Physics
;
125
, 19
;
194908-
;
2006
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Protein folding using fragment assembly and physical energy function
-
Beteiligte:
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Erschienen in:The Journal of Chemical Physics ; 125, 19 ; 194908-
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Verlag:
- Neue Suche nach: American Institute of Physics
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Erscheinungsdatum:21.11.2006
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Format / Umfang:6 pages
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ISSN:
-
DOI:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Elektronische Ressource
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Sprache:Englisch
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Datenquelle:
Inhaltsverzeichnis – Band 125, Ausgabe 19
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
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Density functional theory reveals an increase in the amino 1H chemical shift in guanine due to hydrogen bonding with watervan Mourik, Tanja et al. | 2006
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Magic alkali-fullerene compound clusters of extreme thermal stabilityEnders, A. / Malinowski, N. / Ievlev, D. / Zurek, E. / Autschbach, J. / Kern, K. et al. | 2006
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactionsZhao, Yan / Truhlar, Donald G. et al. | 2006
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A local coherent-state approximation to system-bath quantum dynamicsMartinazzo, Rocco / Nest, Mathias / Saalfrank, Peter / Tantardini, Gian Franco et al. | 2006
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Gradients of the polarization energy in the effective fragment potential methodLi, Hui / Netzloff, Heather M. / Gordon, Mark S. et al. | 2006
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Calculation of nuclear magnetic resonance shieldings using frozen-density embeddingJacob, Christoph R. / Visscher, Lucas et al. | 2006
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Using neural networks to represent potential surfaces as sums of productsManzhos, Sergei / Carrington, Tucker et al. | 2006
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An efficient molecular orbital approach for self-consistent calculations of molecular junctionsNakamura, Hisao / Yamashita, Koichi et al. | 2006
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Quantum control mechanism analysis through field based Hamiltonian encodingMitra, Abhra / Rabitz, Herschel et al. | 2006
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Spectral convergence of the quadrature discretization method in the solution of the Schro¨dinger and Fokker-Planck equations: Comparison with sinc methodsLo, Joseph / Shizgal, Bernie D. et al. | 2006
- 194109
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Linear scaling density fittingSodt, Alex / Subotnik, Joseph E. / Head-Gordon, Martin et al. | 2006
- 194110
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Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theoryKrykunov, Mykhaylo / Kundrat, Matthew D. / Autschbach, Jochen et al. | 2006
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Fourier decompositions and pulse sequence design algorithms for nuclear magnetic resonance in inhomogeneous fieldsPryor, Brent / Khaneja, Navin et al. | 2006
- 194112
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Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionalsRuzsinszky, Adrienn / Perdew, John P. / Csonka, Ga´bor I. / Vydrov, Oleg A. / Scuseria, Gustavo E. et al. | 2006
- 194113
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Analysis on the contribution of molecular orbitals to the conductance of molecular electronic devicesLi, Rui / Hou, Shimin / Zhang, Jiaxing / Qian, Zekan / Shen, Ziyong / Zhao, Xingyu et al. | 2006
- 194114
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Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: Treatment of exact exchange and role of correlationChampagne, Benoı⁁t / Bulat, Felipe A. / Yang, Weitao / Bonness, Sean / Kirtman, Bernard et al. | 2006
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A semiclassical theory for nonseparable rovibrational motions in curved space and its application to energy quantization of nonrigid moleculesTeramoto, Hiroshi / Takatsuka, Kazuo et al. | 2006
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Tunneling motions of argon on chlorofluoromethaneOttaviani, Paolo / Caminati, Walther / Grabow, Jens-Uwe et al. | 2006
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Wave packet interferometry and quantum state reconstruction by acousto-optic phase modulationTekavec, Patrick F. / Dyke, Thomas R. / Marcus, Andrew H. et al. | 2006
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Completing the 3d metal fluoride series: The pure rotational spectrum of ZnF (X 2Σ+)Flory, M. A. / McLamarrah, S. K. / Ziurys, L. M. et al. | 2006
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Nonadiabatic effects in C–Br bond scission in the photodissociation of bromoacetyl chlorideValero, Rosendo / Truhlar, Donald G. et al. | 2006
- 194306
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Dissociative recombination of ammonia clusters studied by storage ring experimentsO¨jekull, J. / Andersson, P. U. / Na˚ga˚rd, M. B. / Pettersson, J. B. C. / Neau, A. / Rose´n, S. / Thomas, R. D. / Larsson, M. / Semaniak, J. / O¨sterdahl, F. et al. | 2006
- 194307
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Inner-shell excitation spectroscopy and fragmentation of small hydrogen-bonded clusters of formic acid after core excitations at the oxygen K edgeTabayashi, Kiyohiko / Yamamoto, Keisuke / Takahashi, Osamu / Tamenori, Yusuke / Harries, James R. / Gejo, Tatsuo / Iseda, Mitsuhiro / Tamura, Takashi / Honma, Kenji / Suzuki, Isao H. et al. | 2006
- 194308
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The vibrational progressions of the N→V electronic transition of ethylene: A test case for the computation of Franck-Condon factors of highly flexible photoexcited moleculesBorrelli, Raffaele / Peluso, Andrea et al. | 2006
- 194309
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Role of rotational temperature in adiabatic molecular alignmentKumarappan, Vinod / Bisgaard, Christer Z. / Viftrup, Simon S. / Holmegaard, Lotte / Stapelfeldt, Henrik et al. | 2006
- 194310
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The electron affinity of phenanthreneTschurl, Martin / Boesl, Ulrich / Gilb, Stefan et al. | 2006
- 194311
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Manipulating spin-dependent interactions in rotationally excited cold molecules with electric fieldsTscherbul, T. V. / Krems, R. V. et al. | 2006
- 194312
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Dissociative and associative attachment of NO to iron clustersGutsev, G. L. / Mochena, M. D. / Johnson, E. / Bauschlicher, C. W. et al. | 2006
- 194313
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Rovibrational resonance effects in collision-induced electronic energy transfer: I2(E,v=0–2)+CF4Hutchison, J. Matthew / Carlisle, Benjamin R. / Stephenson, Thomas A. et al. | 2006
- 194314
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C4Cl: Bent or linear?Arulmozhiraja, Sundaram / Ehara, Masahiro / Nakatsuji, Hiroshi et al. | 2006
- 194315
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Resonant two-photon ionization spectroscopy of BNBDing, Hongbin / Morse, Michael D. / Apetrei, Cristina / Chacaga, Lukasz / Maier, John P. et al. | 2006
- 194316
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A quantum-classical approach to the molecular dynamics of pyrazine with a realistic model HamiltonianPuzari, Panchanan / Sarkar, Biplab / Adhikari, Satrajit et al. | 2006
- 194317
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Polarizabilities of the alkali anions: Li− to Fr−Lupinetti, Concetta / Thakkar, Ajit J. et al. | 2006
- 194318
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An experimental and theoretical study of double photoionization of CF4 using time-of-flight photoelectron-photoelectron (photoion-photoion) coincidence spectroscopyFeifel, R. / Eland, J. H. D. / Storchi, L. / Tarantelli, F. et al. | 2006
- 194319
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Mode selective tunneling dynamics observed by high resolution spectroscopy of the bending fundamentals of 14NH2D and 14ND2HSnels, Marcel / Hollenstein, Hans / Quack, Martin et al. | 2006
- 194320
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C60 in intense short pulse laser fields down to 9 fs: Excitation on time scales below e-e and e-phonon couplingShchatsinin, Ihar / Laarmann, Tim / Stibenz, Gero / Steinmeyer, Gu¨nter / Stalmashonak, Andrei / Zhavoronkov, Nick / Schulz, Claus Peter / Hertel, Ingolf V. et al. | 2006
- 194501
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The local and intermediate range structures of the five amorphous ices at 80 K and ambient pressure: A Faber-Ziman and Bhatia-Thornton analysisBowron, D. T. / Finney, J. L. / Hallbrucker, A. / Kohl, I. / Loerting, T. / Mayer, E. / Soper, A. K. et al. | 2006
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A new procedure for analyzing the nucleation kinetics of freezing in computer simulationBartell, Lawrence S. / Wu, David T. et al. | 2006
- 194504
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Enzymatic catalysis and transfers in solution. I. Theory and computations, a unified viewMarcus, R. A. et al. | 2006
- 194505
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Pump-probe and pump-deplete-probe spectroscopies on carotenoids with N=9–15 conjugated bondsBuckup, Tiago / Savolainen, Janne / Wohlleben, Wendel / Herek, Jennifer L. / Hashimoto, Hideki / Correia, Ricardo R. B. / Motzkus, Marcus et al. | 2006
- 194506
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- 194507
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emph TYPE="1">Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGAMehta, S. et al. | 2006
- 194507
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- 194508
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- 194509
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- 194510
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- 194511
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- 194512
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- 194513
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Non-Markovian modification of the golden rule rate expressionBasilevsky, M. V. / Davidovich, G. V. / Titov, S. V. / Voronin, A. I. et al. | 2006
- 194514
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- 194515
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- 194516
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Study on the vibrational energy relaxation of p-nitroaniline, N,N-dimethyl-p-nitroaniline, and azulene by the transient grating methodKimura, Y. / Fukuda, M. / Kajimoto, O. / Terazima, M. et al. | 2006
- 194517
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Adiabatic transfer of population in a dense fluid: The role of dephasing statisticsDemirplak, Mustafa / Rice, Stuart A. et al. | 2006
- 194518
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Can the pH value of water solutions be estimated by quantum chemical calculations of small water clusters?Mra´zek, Jirˇi´ / Burda, Jaroslav V. et al. | 2006
- 194519
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Alternative fundamental measure theory for additive hard sphere mixturesMalijevsky´, Alexandr et al. | 2006
- 194520
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Mixed quantum-classical description of spectroscopy of dissipative systemsToutounji, Mohamad et al. | 2006
- 194521
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Multidimensional infrared spectroscopy of water. I. Vibrational dynamics in two-dimensional IR line shapesLoparo, Joseph J. / Roberts, Sean T. / Tokmakoff, Andrei et al. | 2006
- 194522
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Multidimensional infrared spectroscopy of water. II. Hydrogen bond switching dynamicsLoparo, Joseph J. / Roberts, Sean T. / Tokmakoff, Andrei et al. | 2006
- 194523
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Effects of multivalent salt addition on effective charge of dilute colloidal solutionsWang, Tzu-Yu / Sheng, Yu-Jane / Tsao, Heng-Kwong et al. | 2006
- 194524
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Infrared and Raman spectra of silica polymorphs from an emph TYPE="1">ab initio parametrized polarizable force fieldLiang, Yunfeng et al. | 2006
- 194524
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- 194525
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X-ray diffraction and inelastic neutron scattering study of 1:1 tetramethylpyrazine chloranilic acid complex: temperature, isotope, and pressure effectsPrager, M. / Pietraszko, A. / Sobczyk, L. / Pawlukojc´, A. / Grech, E. / Seydel, T. / Wischnewski, A. / Zamponi, M. et al. | 2006
- 194526
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A crossover from metal to plasma in dense fluid hydrogenSumi, Tomonari / Sekino, Hideo et al. | 2006
- 194527
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Prediction of viscosity for molecular fluids at experimentally accessible shear rates using the transient time correlation function formalismPan, Guoai / McCabe, Clare et al. | 2006
- 194701
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Phase transitions in DNA-linked nanoparticle assemblies: A decorated-lattice modelTalanquer, V. et al. | 2006
- 194702
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Dynamic strength of molecularly bonded surfacesLi, Fang / Leckband, Deborah et al. | 2006
- 194703
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Effects of hydrogen bonding on current-voltage characteristics of molecular junctionsKula, Mathias / Jiang, Jun / Lu, Wei / Luo, Yi et al. | 2006
- 194704
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Rotatoelectricity in cholesteric side-chain liquid single crystal elastomersMenzel, Andreas M. / Brand, Helmut R. et al. | 2006
- 194705
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Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surfaceMeyer, J. / Bredow, T. / Tegenkamp, C. / Pfnu¨r, H. et al. | 2006
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The oxidized soot surface: Theoretical study of desorption mechanisms involving oxygenated functionalities and comparison with temperature programed desorption experimentsBarco, Gianluca / Maranzana, Andrea / Ghigo, Giovanni / Causa`, Mauro / Tonachini, Glauco et al. | 2006
- 194707
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- 194708
-
Competition between double exchange and purely magnetic Heisenberg models in mixed valence systems: Application to half-doped manganitesBastardis, Roland / Guihe´ry, Nathalie / Suaud, Nicolas / de Graaf, Coen et al. | 2006
- 194709
-
Geometrical cluster ensemble analysis of random sphere packingsWouterse, A. / Philipse, A. P. et al. | 2006
- 194710
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Tuning the electronic structures of semiconducting SiC nanotubes by N and NHx (x=1,2) groupsHe, Tao / Zhao, Mingwen / Xia, Yueyuan / Li, Weifeng / Song, Chen / Lin, Xiaohang / Liu, Xiangdong / Mei, Liangmo et al. | 2006
- 194711
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Determining electronic spectra at interfaces by electronic sum frequency generation: One- and two-photon double resonant oxazine 750 at the air/water interfaceYamaguchi, Shoichi / Tahara, Tahei et al. | 2006
- 194712
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- 194717
-
On one-dimensional self-assembly of surfactant-coated nanoparticlesWang, Jee-Ching / Neogi, P. / Forciniti, Daniel et al. | 2006
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Dynamics of a discotic liquid crystal in the isotropic phaseLi, Jie / Fruchey, Kendall / Fayer, M. D. et al. | 2006
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Stoichiometric polyelectrolyte complexes of ionic block copolymers and oppositely charged polyionsKramarenko, E. Yu. / Khokhlov, A. R. / Reineker, P. et al. | 2006
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-
Morphologies of multicompartment micelles formed by triblock copolymersChou, Shih-Hao / Tsao, Heng-Kwong / Sheng, Yu-Jane et al. | 2006
- 194904
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Discontinuous molecular dynamics simulation study of polymer collapseOpps, Sheldon B. / Polson, James M. / Risk, Nick Abou et al. | 2006
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-
Shear thinning in dilute polymer solutionsRyder, J. F. / Yeomans, J. M. et al. | 2006
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Analytical theory of hysteresis in ion channels: Two-state modelPustovoit, M. A. / Berezhkovskii, A. M. / Bezrukov, S. M. et al. | 2006
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-
Protein folding using fragment assembly and physical energy functionKim, Seung-Yeon / Lee, Weontae / Lee, Julian et al. | 2006