The Protonation States of the Active-Site Histidines in (6–4) Photolyase (English)
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In:
Journal of chemical theory and computation
;
8
, 3
; 1078-1092
;
2012
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ISSN:
- Article (Journal) / Print
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Title:The Protonation States of the Active-Site Histidines in (6–4) Photolyase
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Contributors:
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Published in:Journal of chemical theory and computation ; 8, 3 ; 1078-1092
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Publisher:
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Place of publication:Washington, DC
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Publication date:2012
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: che 21.7 / che 53 / che 53 i / che 21.7 i
- New search for: 35.11 / 35.11 / 35.06 / 35.06
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Source:
Table of contents – Volume 8, Issue 3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 787
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Coarse Grained Simulations of the Electrolytes at the Water–Air Interface from Many Body Dissipative Particle DynamicsGhoufi, Aziz / Malfreyt, Patrice et al. | 2012
- 792
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Fast Atomistic Molecular Dynamics Simulations from Essential Dynamics SamplingsCarrillo, Oliver / Laughton, Charles A. / Orozco, Modesto et al. | 2012
- 800
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Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl RingsMo, Yirong / Song, Lingchun / Lin, Yuchun / Liu, Minghong / Cao, Zexing / Wu, Wei et al. | 2012
- 806
-
The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional TheoryRaghunathan, Shampa / Nest, Mathias et al. | 2012
- 810
-
Practically Efficient and Robust Free Energy Calculations: Double-Integration Orthogonal Space TemperingZheng, Lianqing / Yang, Wei et al. | 2012
- 824
-
Steady-State Electrodiffusion from the Nernst–Planck Equation Coupled to Local Equilibrium Monte Carlo SimulationsBoda, Dezső / Gillespie, Dirk et al. | 2012
- 830
-
Serial Generalized Ensemble Simulations of Biomolecules with Self-Consistent Determination of WeightsChelli, Riccardo / Signorini, Giorgio F. et al. | 2012
- 843
-
Interpretation and Quantification of Magnetic Interaction through Spin TopologyPaul, Satadal / Misra, Anirban et al. | 2012
- 854
-
Stereographic Projection of Density Functions (DF) and the Holographic Electronic Density Theorem (HEDT)Besalú, Emili / Carbó-Dorca, Ramon et al. | 2012
- 862
-
The Quest for Metal–Metal Quadruple and Quintuple Bonds in Metal Carbonyl Derivatives: Nb2(CO)9 and Nb2(CO)8Tang, Lihong / Luo, Qiong / Li, Qian-shu / Xie, Yaoming / King, R. Bruce / Schaefer, Henry F. et al. | 2012
- 875
-
Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component FormalismFilatov, Michael / Zou, Wenli / Cremer, Dieter et al. | 2012
- 883
-
A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row MetallocenesPhung, Quan Manh / Vancoillie, Steven / Pierloot, Kristine et al. | 2012
- 893
-
Benchmark Calculations of the Energies for Binding Excess Electrons to Water ClustersVysotskiy, Victor P. / Cederbaum, Lorenz S. / Sommerfeld, Thomas / Voora, Vamsee K. / Jordan, Kenneth D. et al. | 2012
- 901
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Range-Separated Exchange Functionals with Slater-Type FunctionsSeth, Michael / Ziegler, Tom et al. | 2012
- 908
-
Complexes with a Single Metal–Metal Bond as a Sensitive Probe of Quality of Exchange-Correlation FunctionalsGorelsky, Serge I. et al. | 2012
- 915
-
Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric–Superoxo ComplexesChen, Hui / Cho, Kyung-Bin / Lai, Wenzhen / Nam, Wonwoo / Shaik, Sason et al. | 2012
- 927
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The Variational Structure of Gradient ExtremalsBofill, Josep Maria / Quapp, Wolfgang / Caballero, Marc et al. | 2012
- 936
-
How to Convert SPME to P3M: Influence Functions and Error EstimatesBallenegger, V. / Cerdà, J. J. / Holm, C. et al. | 2012
- 948
-
Membrane Protein Simulations Using AMBER Force Field and Berger Lipid ParametersCordomí, Arnau / Caltabiano, Gianluigi / Pardo, Leonardo et al. | 2012
- 959
-
Exploration of Protein Conformational Change with PELE and Meta-DynamicsCossins, Benjamin P. / Hosseini, Ali / Guallar, Victor et al. | 2012
- 966
-
Force and Stress along Simulated Dissociation Pathways of Cucurbituril–Guest SystemsVelez-Vega, Camilo / Gilson, Michael K. et al. | 2012
- 977
-
Transferability of Various Molecular Property Tensors in Vibrational SpectroscopyYamamoto, Shigeki / Li, Xiaojun / Ruud, Kenneth / Bouř, Petr et al. | 2012
- 986
-
Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks, and ExamplesGadaczek, Immanuel / Krause, Katharina / Hintze, Kim Julia / Bredow, Thomas et al. | 2012
- 997
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Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions TheoryBaumeier, Björn / Andrienko, Denis / Ma, Yuchen / Rohlfing, Michael et al. | 2012
- 1003
-
Dimerization of Amino Acid Side Chains: Lessons from the Comparison of Different Force Fieldsde Jong, Djurre H. / Periole, Xavier / Marrink, Siewert J. et al. | 2012
- 1015
-
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark StudiesBloino, Julien / Biczysko, Malgorzata / Barone, Vincenzo et al. | 2012
- 1037
-
The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water PropertiesSulpizi, Marialore / Gaigeot, Marie-Pierre / Sprik, Michiel et al. | 2012
- 1048
-
A New Kinetic Monte Carlo Algorithm for Heteroepitactical Growth: Case Study of C60 Growth on PentaceneCantrell, Rebecca A. / Clancy, Paulette et al. | 2012
- 1058
-
Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-Like Carbon InterfacesFeng, Guang / Jiang, De-en / Cummings, Peter T. et al. | 2012
- 1064
-
Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic SheetsGaray-Tapia, A. M. / Romero, Aldo H. / Barone, Veronica et al. | 2012
- 1072
-
A Molecular Dynamics Technique to Extract Forces in Soft Matter Systems Under Compression With Constant Solvent Chemical PotentialElliott, Ian G. / Kuhl, Tonya L. / Faller, Roland et al. | 2012
- 1078
-
The Protonation States of the Active-Site Histidines in (6–4) PhotolyaseCondic-Jurkic, Karmen / Smith, Ana-Sunčana / Zipse, Hendrik / Smith, David M. et al. | 2012
- 1092
-
Characterization of the Geometry and Topology of DNA Pictured As a Discrete Collection of AtomsClauvelin, Nicolas / Olson, Wilma K. / Tobias, Irwin et al. | 2012
- 1108
-
Efficient Construction of Mesostate Networks from Molecular Dynamics TrajectoriesVitalis, Andreas / Caflisch, Amedeo et al. | 2012
- 1121
-
Designing Short Peptides with High Affinity for Organic Molecules: A Combined Docking, Molecular Dynamics, And Monte Carlo ApproachHong Enriquez, Rolando P. / Pavan, Silvia / Benedetti, Fabio / Tossi, Alessandro / Savoini, Adriano / Berti, Federico / Laio, Alessandro et al. | 2012
- 1129
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Dynamic Fingerprints of Protein Thermostability Revealed by Long Molecular DynamicsMarcos, Enrique / Jiménez, Aurora / Crehuet, Ramon et al. | 2012
- 1143
-
All-d-Enantiomer of β-Amyloid Peptide Forms Ion Channels in Lipid BilayersCapone, Ricardo / Jang, Hyunbum / Kotler, Samuel A. / Connelly, Laura / Teran Arce, Fernando / Ramachandran, Srinivasan / Kagan, Bruce L. / Nussinov, Ruth / Lal, Ratnesh et al. | 2012
- 1153
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SCC-DFTB Parametrization for Boron and BoranesGrundkötter-Stock, Bernhard / Bezugly, Viktor / Kunstmann, Jens / Cuniberti, Gianaurelio / Frauenheim, Thomas / Niehaus, Thomas A. et al. | 2012