Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds (Unknown)
- New search for: Klamt, Andreas
- New search for: Eckert, Frank
- New search for: Diedenhofen, Michael
- New search for: Klamt, Andreas
- New search for: Eckert, Frank
- New search for: Diedenhofen, Michael
In:
The Journal of Physical Chemistry B
;
113
, 14
;
4508-4510
;
2009
- Article (Journal) / Electronic Resource
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Title:Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds
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Additional title:Prediction of the Free Energy of Hydration
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Contributors:
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Published in:The Journal of Physical Chemistry B ; 113, 14 ; 4508-4510
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Publisher:
- New search for: American Chemical Society
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Publication date:2009-04-09
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 113, Issue 14
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.
- 3303
-
Photodissociation Dynamics of Alkyl Nitrites at 266 and 355 nm: The OH Product ChannelYue, Xian-Fang et al. | 2009
- 3311
-
Triplet Excited States of Some Thiophene and Triazole Substituted Platinum(II) Acetylide ChromophoresGlimsdal, Eirik et al. | 2009
- 3321
-
Phases of Solid MethanolGaĺvez, Oścar et al. | 2009
- 3330
-
Electron Transfer in the Supramolecular Donor−Acceptor Dyad of Zinc PorphyceneFujitsuka, Mamoru et al. | 2009
- 3336
-
Infrared Spectra and Density Functional Theory Calculations of Group 10 Transition Metal Sulfide Molecules and ComplexesLiang, Binyong et al. | 2009
- 3344
-
Time-Resolved Resonance Raman and Density Functional Theory Investigation of the Photoreactions of Benzophenone in Aqueous SolutionDu, Yong et al. | 2009
- 3353
-
Borazine and Benzene Homo- and HeterodimersBettinger, Holger F. et al. | 2009
- 3360
-
Where is Electronic Energy Stored in Adenosine Triphosphate?†Arabi, Alya A. et al. | 2009
- 3369
-
Computational Studies of Load-Dependent Guest Dynamics and Free Energies of Inclusion for CO2 in Low-Density p-tert-Butylcalix[4]arene at Loadings up to 2:1Daschbach, John L. et al. | 2009
- 3375
-
Theoretical Studies on Structures and Spectroscopic Properties of Self-Assembled Bis(2,4,8,10-tetramethyl-9-methoxycarbonylethyldipyrrin-3-yl)methane with Co(II)Li, Wei et al. | 2009
- 3382
-
Structure and Aromaticity of B6H5+ Cation: A Novel Borhydride System Containing Planar Pentacoordinated BoronYu, Hong-Lang et al. | 2009
- 3387
-
Experimental and Theoretical Study of Hydrogen Thiocarbonate for Heterogeneous Reaction of Carbonyl Sulfide on Magnesium OxideLiu, Yongchun et al. | 2009
- 3395
-
Simplest Neutral Singlet C2E4 (EWu, Yan-Bo et al. | 2009
- 3403
-
Experimental and Theoretical Study of the Br···N Halogen Bond in Complexes of 1,4-Dibromotetrafluorobenzene with Dipyridyl DerivativesForni, Alessandra et al. | 2009
- 3413
-
Structures and Properties of Closed Ladderanes C24H24, Laddersilanes Si24H24, and Their Nitrogen-Containing Isoelectronic Equivalents: A G3(MP2) InvestigationWang, Xin et al. | 2009
- 3420
-
Aluminum−Nitrogen Rings and Cages with Organic Handles: A Theoretical StudyTrinh, Cong et al. | 2009
- 4501
-
A Blind Challenge for Computational Solvation Free Energies: Introduction and OverviewGuthrie, J. Peter et al. | 2009
- 4508
-
Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like CompoundsKlamt, Andreas / Eckert, Frank / Diedenhofen, Michael et al. | 2009
- 4511
-
Prediction of SAMPL-1 Hydration Free Energies Using a Continuum Electrostatics-Dispersion ModelSulea, Traian / Wanapun, Duangporn / Dennis, Sheldon / Purisima, Enrico O. et al. | 2009
- 4521
-
The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of ParametrizationNicholls, Anthony / Wlodek, Stanislaw / Grant, J. Andrew et al. | 2009
- 4533
-
Predictions of Hydration Free Energies from All-Atom Molecular Dynamics SimulationsMobley, David L. / Bayly, Christopher I. / Cooper, Matthew D. / Dill, Ken A. et al. | 2009
- 4538
-
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free EnergiesMarenich, Aleksandr V. / Cramer, Christopher J. / Truhlar, Donald G. et al. | 2009
- 4544
-
Intermolecular Vibrational Motions of Solute Molecules Confined in Nonpolar Domains of Ionic LiquidsXiao, Dong / Hines, Larry G. / Bartsch, Richard A. / Quitevis, Edward L. et al. | 2009
- 4549
-
Spherulitic Networks: From Structure to Rheological PropertyShi, Jing Hua / Liu, Xiang Yang / Li, Jing Liang / Strom, Christina S. / Xu, Hong Yao et al. | 2009
- 4555
-
4-Isopropylpyridine Hydroperoxide Crystals Resulting from the Aerobic Oxidation of a 4-Isopropylpyridine/4-Propylpyridine MixtureVaganova, Evgenia / Wachtel, Ellen / Leitus, Gregory / Danovich, David / Yitzchaik, Shlomo et al. | 2009
- 4560
-
Structure, Stability, and Formation Pathways of Colloidal Gels in Systems with Short-Range Attraction and Long-Range Repulsionvan Schooneveld, Matti M. / de Villeneuve, Volkert W. A. / Dullens, Roel P. A / Aarts, Dirk G. A. L. / Leunissen, Mirjam E. / Kegel, Willem K. et al. | 2009
- 4565
-
Electronic and Magnetic Properties of Ni Nanoparticles Embedded in Various Organic Semiconductor MatricesBräuer, Björn / Vaynzof, Yana / Zhao, Wei / Kahn, Antoine / Li, Wen / Zahn, Dietrich R. T. / Fernández, César de Julián / Sangregorio, Claudio / Salvan, Georgeta et al. | 2009
- 4571
-
Interfacial Mobility of Polymers on Inorganic SolidsTanaka, Keiji / Tateishi, Yohei / Okada, Yohei / Nagamura, Toshihiko / Doi, Masao / Morita, Hiroshi et al. | 2009
- 4578
-
Three-Dimensional Chirality Transfer in Rubrene Multilayer Islands on Au(111)Pivetta, Marina / Blüm, Marie-Christine / Patthey, François / Schneider, Wolf-Dieter et al. | 2009
- 4582
-
Ionic Motion in Polypyrrole−Cellulose Composites: Trap Release Mechanism during Potentiostatic ReductionFrenning, Göran / Razaq, Aamir / Gelin, Kristina / Nyholm, Leif / Mihranyan, Albert et al. | 2009
- 4590
-
Physical Aging and Phase Behavior of Multiresponsive Microgel Colloidal DispersionsMeng, Zhiyong / Cho, Jae Kyu / Breedveld, Victor / Lyon, L. Andrew et al. | 2009
- 4600
-
Self-Diffusion of Supercooled Tris-naphthylbenzeneSwallen, Stephen F. / Traynor, Katherine / McMahon, Robert J. / Ediger, M. D. / Mates, Thomas E. et al. | 2009
- 4609
-
Control of Autonomous Swelling−Deswelling Behavior for a Polymer GelNakamaru, Satoshi / Maeda, Shingo / Hara, Yusuke / Hashimoto, Shuji et al. | 2009
- 4614
-
Effect of Aluminum on the Local Structure of Silicon in Zeolites as Studied by Si K Edge X-ray Absorption Near-Edge Fine Structure: Spectra Simulation with a Non-Muffin Tin Atomic BackgroundBugaev, Lusegen A. / Bokhoven, Jeroen A. van / Khrapko, Valerii V. et al. | 2009
- 4619
-
Structure and Rheology of Cationic Molecular Hydrogels of Quinuclidine Grafted Bile Salts. Influence of the Ionic Strength and Counter-Ion typeTerech, P. / Dourdain, S. / Maitra, U. / Bhat, S. et al. | 2009
- 4631
-
Isoconversional Kinetics of Glass AgingChen, Kai / Vyazovkin, Sergey et al. | 2009
- 4636
-
Pressure-Induced Crystal Memory Effect of Spider Silk ProteinsPeng, Hongsen / Zhou, Shaobing / Jiang, Jing / Guo, Tao / Zheng, Xiaotong / Yu, Xiongjun et al. | 2009
- 4642
-
Large-Scale Synthesis and Microwave Absorption Enhancement of Actinomorphic Tubular ZnO/CoFe2O4 NanocompositesCao, Jing / Fu, Wuyou / Yang, Haibin / Yu, Qingjiang / Zhang, Yanyan / Liu, Shikai / Sun, Peng / Zhou, Xiaoming / Leng, Yan / Wang, Shuangming et al. | 2009
- 4648
-
Calcium-Induced Formation of Subdomains in Phosphatidylethanolamine−Phosphatidylglycerol Bilayers: A Combined DSC, 31P NMR, and AFM StudyPicas, Laura / Montero, M. Teresa / Morros, Antoni / Cabañas, Miquel E. / Seantier, Bastien / Milhiet, Pierre-Emmanuel / Hernández-Borrell, Jordi et al. | 2009
- 4656
-
Rapid Proton Conduction through Unfreezable and Bound Water in a Wholly Aromatic Pore-Filling Electrolyte MembraneHara, Nobuo / Ohashi, Hidenori / Ito, Taichi / Yamaguchi, Takeo et al. | 2009
- 4664
-
Gaussian-Mixture Umbrella SamplingMaragakis, Paul / van der Vaart, Arjan / Karplus, Martin et al. | 2009
- 4674
-
Amphiphilic Character and Aggregation Properties of Small Cholesterol Islands on Water: A Simulation StudyCromie, S. R. T. / Del Pópolo, M. G. / Ballone, P. et al. | 2009
- 4688
-
The Relation of Interface Properties and Bulk Phase Stability: Molecular Dynamics Simulations of Carbon DioxideKraska, T. / Römer, F. / Imre, A. R. et al. | 2009
- 4698
-
Physical Rationale Behind the Nonlinear Enthalpy−Entropy Compensation in DNA Duplex StabilityStarikov, E. B. / Nordén, B. et al. | 2009
- 4708
-
Hydrogen Storage Based on PhysisorptionScanlon, L. G. / Feld, W. A. / Balbuena, P. B. / Sandi, G. / Duan, X. / Underwood, K. A. / Hunter, N. / Mack, J. / Rottmayer, M. A. / Tsao, M. et al. | 2009
- 4718
-
Essential State Models for Solvatochromism in Donor−Acceptor Molecules: The Role of the BridgeGrisanti, Luca / D’Avino, Gabriele / Painelli, Anna / Guasch, Judith / Ratera, Imma / Veciana, Jaume et al. | 2009
- 4726
-
Hydrogen Bonding Described Using Dispersion-Corrected Density Functional TheoryArey, J. Samuel / Aeberhard, Philippe C. / Lin, I-Chun / Rothlisberger, Ursula et al. | 2009
- 4733
-
Growth of an Ice Disk: Dependence of Critical Thickness for Disk Instability on Supercooling of WaterYokoyama, Etsuro / Sekerka, Robert F. / Furukawa, Yoshinori et al. | 2009
- 4739
-
Explaining the Differential Solubility of Flue Gas Components in Ionic Liquids from First-Principle CalculationsPrasad, B. Ram / Senapati, Sanjib et al. | 2009
- 4744
-
Exploration of the Dynamical Evolution and the Associated Energetics of Water Nanoclusters Formed in a Hydrophobic SolventMitra, Rajib Kumar / Verma, Pramod Kumar / Pal, Samir Kumar et al. | 2009
- 4751
-
Improved Method for the Self-Diffusion Coefficient in the Modified Free Volume Theory: Simple FluidsQin, Yuan / Eu, Byung Chan et al. | 2009
- 4756
-
Cryogenic Neon Matrix-isolation FTIR Spectroscopy of Evaporated Ionic Liquids: Geometrical Structure of Cation−Anion 1:1 Pair in the Gas PhaseAkai, Nobuyuki / Parazs, David / Kawai, Akio / Shibuya, Kazuhiko et al. | 2009
- 4763
-
Density Functional Approach to Adsorption and Retention of Spherical Molecules on Surfaces Modified with End-Grafted PolymersBorówko, M. / Rżysko, W. / Sokołowski, S. / Staszewski, T. et al. | 2009
- 4771
-
Viscosity of a Room Temperature Ionic Liquid: Predictions from Nonequilibrium and Equilibrium Molecular Dynamics SimulationsBorodin, Oleg / Smith, Grant D. / Kim, Hojin et al. | 2009
- 4775
-
Ionic Recognition by 7-Nitro-1,3,5-triaza Adamantane: First Thermodynamic Studyde Namor, Angela F. Danil / Nwogu, Nwanyinnaya A. / Zvietcovich-Guerra, Jorge A. / Piro, Oscar E. / Castellano, Eduardo E. et al. | 2009
- 4781
-
Microscopic Structure and Interaction Analysis for Supercritical Carbon Dioxide−Ethanol Mixtures: A Monte Carlo Simulation StudyXu, Wenhao / Yang, Jichu / Hu, Yinyu et al. | 2009
- 4790
-
Anisotropy in Growth Kinetics of Tetrahydrofuran Clathrate Hydrate: A Molecular Dynamics StudyNada, Hiroki et al. | 2009
- 4799
-
Aqueous Solution of [bmim][PF6]: Ion and Solvent Effects on Structure and DynamicsRaju, S. G. / Balasubramanian, S. et al. | 2009
- 4807
-
Exploring Complex Protein−Ligand Recognition Mechanisms with Coarse MetadynamicsMasetti, Matteo / Cavalli, Andrea / Recanatini, Maurizio / Gervasio, Francesco Luigi et al. | 2009
- 4817
-
Time-Dependent Density Functional Theory Study of the Electronic Excitation Spectra of Chlorophyllide a and Pheophorbide a in SolventsQu, Zheng-wang / Zhu, Hui / May, Volkhard / Schinke, Reinhard et al. | 2009
- 4826
-
Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: “Oxygen Activation” vs “Substrate Activation”Nakatani, Naoki / Nakao, Yoshihide / Sato, Hirofumi / Sakaki, Shigeyoshi et al. | 2009
- 4837
-
Quantifying Green Fluorescent Protein Diffusion in Escherichia coli by Using Continuous Photobleaching with Evanescent IlluminationSlade, Kristin M. / Steele, Bridgett L. / Pielak, Gary J. / Thompson, Nancy L. et al. | 2009
- 4846
-
Magainin 2-Induced Pore Formation in the Lipid Membranes Depends on Its Concentration in the Membrane InterfaceTamba, Yukihiro / Yamazaki, Masahito et al. | 2009
- 4853
-
Comparison between Ideal and Nonideal Solution Models for Single-Cell Cryopreservation ProtocolsSaenz, Jaime / Toner, Mehmet / Risco, Ramon et al. | 2009
- 4865
-
Understanding the Mechanism of Drug Resistance Due to a Codon Deletion in Protoporphyrinogen Oxidase through Computational ModelingHao, Ge-Fei / Zhu, Xiao-Lei / Ji, Feng-Qin / Zhang, Li / Yang, Guang-Fu / Zhan, Chang-Guo et al. | 2009
- 4876
-
GM1 Ganglioside Embedded in a Hydrated DOPC Membrane: A Molecular Dynamics Simulation StudyJedlovszky, Pál / Sega, Marcello / Vallauri, Renzo et al. | 2009
- 4887
-
A DFT Study of Nucleobase Dealkylation by the DNA Repair Enzyme AlkBLiu, Haining / Llano, Jorge / Gauld, James W. et al. | 2009
- 4899
-
Assembly and Stabilization of Multi-Amino Acid Zwitterions by the Zn(II) Ion: A Computational ExplorationYang, Gang / Zu, Yuangang / Fu, Yujie / Zhou, Lijun / Zhu, Rongxiu / Liu, Chengbu et al. | 2009
- 4907
-
An Analysis of the Different Behavior of DNA and RNA through the Study of the Mutual Relationship between Stacking and Hydrogen BondingGil, Adrià / Branchadell, Vicenç / Bertran, Joan / Oliva, Antoni et al. | 2009
- 4915
-
Donator Acceptor Map of Psittacofulvins and Anthocyanins: Are They Good Antioxidant Substances?Martínez, Ana et al. | 2009
- 4922
-
Functional Role of Asp160 and the Deprotonation Mechanism of Ammonium in the Escherichia coli Ammonia Channel Protein AmtBLin, Yuchun / Cao, Zexing / Mo, Yirong et al. | 2009
- 4930
-
Does Water Relay Play an Important Role in Phosphoryl Transfer Reactions? Insights from Theoretical Study of a Model Reaction in Water and tert-ButanolYang, Yang / Cui, Qiang et al. | 2009
- 4940
-
C−D Modes of Deuterated Side Chain of Leucine as Structural Reporters via Dual-frequency Two-dimensional Infrared SpectroscopyNaraharisetty, Sri Ram G. / Kasyanenko, Valeriy M. / Zimmermann, Jörg / Thielges, Megan C. / Romesberg, Floyd E. / Rubtsov, Igor V. et al. | 2009
- 4947
-
Role of the Sulfur Atom on the Reactivity of Methionine toward OH Radicals: Comparison with NorleucineFrancisco-Marquez, Misaela / Galano, Annia et al. | 2009
- 4953
-
Ultrafast Excited-State Dynamics of Kynurenine, a UV Filter of the Human EyeSherin, Peter S. / Grilj, Jakob / Tsentalovich, Yuri P. / Vauthey, Eric et al. | 2009
- 4963
-
Abundant Dipositively Charged Protonated a2 and a3 Ions from Diproline and TriprolineZhao, Junfang / Siu, Chi-Kit / Shi, Tujin / Hopkinson, Alan C. / Siu, K. W. Michael et al. | 2009
- 4970
-
A Kinetic Model for the Enzymatic Action of CellulaseTing, Christina L. / Makarov, Dmitrii E. / Wang, Zhen-Gang et al. | 2009
- 4978
-
The Orientation of BN-Related Peptides Adsorbed on SERS-Active Silver Nanoparticles: Comparison with a Silver Electrode SurfacePodstawka, Edyta / Proniewicz, Leonard M. et al. | 2009
- 4986
-
High-Sensitive Glutamate Biosensor Based on NADH at Lauth’s Violet/Multiwalled Carbon Nanotubes Composite Film on Gold SubstratesRahman, M. M. / Umar, Ahmad / Sawada, Kazuaki et al. | 2009