Improving Upon String Methods for Transition State Discovery (Unknown)
- New search for: Chaffey-Millar, Hugh
- New search for: Nikodem, Astrid
- New search for: Matveev, Alexei V.
- New search for: Krüger, Sven
- New search for: Rösch, Notker
- New search for: Chaffey-Millar, Hugh
- New search for: Nikodem, Astrid
- New search for: Matveev, Alexei V.
- New search for: Krüger, Sven
- New search for: Rösch, Notker
In:
Journal of Chemical Theory
and Computation
;
8
, 2
;
777-786
;
2012
- Article (Journal) / Electronic Resource
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Title:Improving Upon String Methods for Transition State Discovery
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Additional title:J. Chem. Theory Comput.
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Contributors:Chaffey-Millar, Hugh ( author ) / Nikodem, Astrid ( author ) / Matveev, Alexei V. ( author ) / Krüger, Sven ( author ) / Rösch, Notker ( author )
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Published in:Journal of Chemical Theory and Computation ; 8, 2 ; 777-786
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Publisher:
- New search for: American Chemical Society
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Publication date:2012-02-14
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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 8, Issue 2
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.
- 375
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Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary SimulationMukherji, Debashish / van der Vegt, Nico F. A. / Kremer, Kurt / Delle Site, Luigi et al. | 2012
- 380
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Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed HydroformylationMaeda, Satoshi / Morokuma, Keiji et al. | 2012
- 386
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Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field ApproximationWang, Zhongming / Che, Jianwei / Cheng, Li-Tien / Dzubiella, Joachim / Li, Bo / McCammon, J. Andrew et al. | 2012
- 398
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Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACSFritsch, Sebastian / Junghans, Christoph / Kremer, Kurt et al. | 2012
- 404
-
On the Equivalence of Schemes for Simulating Bilayers at Constant Surface TensionRodgers, Jocelyn M. / Smit, Berend et al. | 2012
- 418
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Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical ModelingŘezáč, Jan / Lévy, Bernard / Demachy, Isabelle / de la Lande, Aurélien et al. | 2012
- 428
-
Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to IsomerizationVarandas, A. J. C. et al. | 2012
- 442
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Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450Hughes, Thomas F. / Friesner, Richard A. et al. | 2012
- 460
-
Multireference Character for 3d Transition-Metal-Containing MoleculesJiang, Wanyi / DeYonker, Nathan J. / Wilson, Angela K. et al. | 2012
- 469
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Combined Fragmentation Method: A Simple Method for Fragmentation of Large MoleculesLe, Hai-Anh / Tan, Hwee-Jia / Ouyang, John F. / Bettens, Ryan P. A. et al. | 2012
- 479
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Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane ConformersBarna, Dóra / Nagy, Balázs / Csontos, József / Császár, Attila G. / Tasi, Gyula et al. | 2012
- 487
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Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level ParallelismBrabec, Jiří / Pittner, Jiří / van Dam, Hubertus J. J. / Aprà, Edoardo / Kowalski, Karol et al. | 2012
- 498
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Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the SolidBjornsson, Ragnar / Bühl, Michael et al. | 2012
- 509
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High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited StatesLu, Zhen / Matsika, Spiridoula et al. | 2012
- 518
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Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis SetsHill, J. Grant / Peterson, Kirk A. et al. | 2012
- 527
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Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed PhasesMarenich, Aleksandr V. / Jerome, Steven V. / Cramer, Christopher J. / Truhlar, Donald G. et al. | 2012
- 542
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Kinetic Isotope Effects from QM/MM Subset Hessians: “Cut-Off” Analysis for SN2 Methyl Transfer in SolutionWilliams, Ian H. et al. | 2012
- 554
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Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) ScaffoldsBurger, Steven K. / Lacasse, Mike / Verstraelen, Toon / Drewry, Joel / Gunning, Patrick / Ayers, Paul W. et al. | 2012
- 563
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Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl MyoglobinSundararajan, Mahesh / Neese, Frank et al. | 2012
- 575
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1L a and 1L b States of Indole and Azaindole: Is Density Functional Theory Inadequate?Arulmozhiraja, Sundaram / Coote, Michelle L. et al. | 2012
- 585
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Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum ModelEgidi, Franco / Barone, Vincenzo / Bloino, Julien / Cappelli, Chiara et al. | 2012
- 598
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Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical ShiftsAquino, Fredy / Pritchard, Ben / Autschbach, Jochen et al. | 2012
- 610
-
A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in WaterWang, Lee-Ping / Van Voorhis, Troy et al. | 2012
- 618
-
The Role of Atomic Polarization in the Thermodynamics of Chloroform Partitioning to Lipid BilayersVorobyov, Igor / Bennett, W.F. Drew / Tieleman, D. Peter / Allen, Toby W. / Noskov, Sergei et al. | 2012
- 629
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Work Function of Oxide Ultrathin Films on the Ag(100) SurfaceSementa, Luca / Barcaro, Giovanni / Negreiros, Fabio R. / Thomas, Iorwerth O. / Netzer, Falko P. / Ferrari, Anna Maria / Fortunelli, Alessandro et al. | 2012
- 639
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Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury ClustersCalvo, F. / Pahl, E. / Schwerdtfeger, P. / Spiegelman, F. et al. | 2012
- 649
-
Unidirectional Mechanistic Valved Mechanisms for Ammonia Transport in GatCABKang, Jiyoung / Kuroyanagi, Shigehide / Akisada, Tomohiro / Hagiwara, Yohsuke / Tateno, Masaru et al. | 2012
- 661
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Assessment of Atomic Charge Models for Gas-Phase Computations on PolypeptidesVerstraelen, Toon / Pauwels, Ewald / De Proft, Frank / Van Speybroeck, Veronique / Geerlings, Paul / Waroquier, Michel et al. | 2012
- 677
-
Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics MethodChaudhury, Sidhartha / Olson, Mark A. / Tawa, Gregory / Wallqvist, Anders / Lee, Michael S. et al. | 2012
- 688
-
Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNADo, Trang N. / Ippoliti, Emiliano / Carloni, Paolo / Varani, Gabriele / Parrinello, Michele et al. | 2012
- 695
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Subtle Monte Carlo Updates in Dense Molecular SystemsBottaro, Sandro / Boomsma, Wouter / E. Johansson, Kristoffer / Andreetta, Christian / Hamelryck, Thomas / Ferkinghoff-Borg, Jesper et al. | 2012
- 703
-
HIV-1 Protease and Substrate Coevolution Validates the Substrate Envelope As the Substrate Recognition PatternÖzen, Ayşegül / Haliloğlu, Türkan / Schiffer, Celia A. et al. | 2012
- 715
-
Internal Diffusion-Controlled Enzyme Reaction: The Acetylcholinesterase KineticsLee, Sangyun / Kim, Ji-Hyun / Lee, Sangyoub et al. | 2012
- 724
-
Structural and Thermodynamic Characteristics That Seed Aggregation of Amyloid-β Protein in WaterChong, Song-Ho / Park, Mirae / Ham, Sihyun et al. | 2012
- 735
-
Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force FieldsMatthews, James F. / Beckham, Gregg T. / Bergenstråhle-Wohlert, Malin / Brady, John W. / Himmel, Michael E. / Crowley, Michael F. et al. | 2012
- 749
-
Modification of Lipid Bilayer Structure by Diacylglycerol: A Comparative Study of Diacylglycerol and CholesterolAlwarawrah, Mohammad / Dai, Jian / Huang, Juyang et al. | 2012
- 759
-
CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to CarbohydratesMallajosyula, Sairam S. / Guvench, Olgun / Hatcher, Elizabeth / MacKerell, Alexander D. et al. | 2012
- 777
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Improving Upon String Methods for Transition State DiscoveryChaffey-Millar, Hugh / Nikodem, Astrid / Matveev, Alexei V. / Krüger, Sven / Rösch, Notker et al. | 2012