Recipe of Polarized One-Electron Potential Optimization for Development of Polarizable Force Fields (Unbekannt)
- Neue Suche nach: Nakagawa, Setsuko
- Neue Suche nach: Mark, Pekka
- Neue Suche nach: Ågren, Hans
- Neue Suche nach: Nakagawa, Setsuko
- Neue Suche nach: Mark, Pekka
- Neue Suche nach: Ågren, Hans
In:
Journal of Chemical Theory and Computation
;
3
, 6
;
1947-1959
;
2007
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Recipe of Polarized One-Electron Potential Optimization for Development of Polarizable Force Fields
-
Weitere Titelangaben:J. Chem. Theory Comput.
-
Beteiligte:
-
Erschienen in:Journal of Chemical Theory and Computation ; 3, 6 ; 1947-1959
-
Verlag:
- Neue Suche nach: American Chemical Society
-
Erscheinungsdatum:13.11.2007
-
ISSN:
-
Coden:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Unbekannt
-
Datenquelle:
Inhaltsverzeichnis – Band 3, Ausgabe 6
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.
- 1877
-
Special Issue on PolarizationJorgensen, William L. et al. | 2007
- 1878
-
Development of a Polarizable Intermolecular Potential Function (PIPF) for Liquid Amides and AlkanesXie, Wangshen / Pu, Jingzhi / MacKerell, Alexander D. / Gao, Jiali et al. | 2007
- 1890
-
Design of a Next Generation Force Field: The X-POL PotentialXie, Wangshen / Gao, Jiali et al. | 2007
- 1901
-
Derivation of Distributed Models of Atomic Polarizability for Molecular SimulationsSoteras, Ignacio / Curutchet, Carles / Bidon-Chanal, Axel / Dehez, François / Ángyán, János G. / Orozco, Modesto / Chipot, Christophe / Luque, F. Javier et al. | 2007
- 1914
-
Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force FieldDehez, François / Ángyán, János G. / Gutiérrez, Ignacio Soteras / Luque, F. Javier / Schulten, Klaus / Chipot, Christophe et al. | 2007
- 1927
-
Polarizable Empirical Force Field for the Primary and Secondary Alcohol Series Based on the Classical Drude ModelAnisimov, Victor M. / Vorobyov, Igor V. / Roux, Benoît / MacKerell, Alexander D. et al. | 2007
- 1947
-
Recipe of Polarized One-Electron Potential Optimization for Development of Polarizable Force FieldsNakagawa, Setsuko / Mark, Pekka / Ågren, Hans et al. | 2007
- 1960
-
Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up StrategyGresh, Nohad / Cisneros, G. Andrés / Darden, Thomas A. / Piquemal, Jean-Philip et al. | 2007
- 1987
-
Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride IonJorgensen, William L. / Jensen, Kasper P. / Alexandrova, Anastassia N. et al. | 2007
- 1993
-
Many-Body Polarization, a Cause of Asymmetric Solvation of Ions and QuadrupolesÖhrn, Anders / Karlström, Gunnar et al. | 2007
- 2002
-
The Effect of Polarizability for Understanding the Molecular Structure of Aqueous InterfacesWick, Collin D. / Kuo, I-Feng W. / Mundy, Christopher J. / Dang, Liem X. et al. | 2007
- 2011
-
Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial ChargesMarenich, Aleksandr V. / Olson, Ryan M. / Kelly, Casey P. / Cramer, Christopher J. / Truhlar, Donald G. et al. | 2007
- 2034
-
Polarizable Force Fields: History, Test Cases, and ProspectsWarshel, Arieh / Kato, Mitsunori / Pisliakov, Andrei V. et al. | 2007
- 2046
-
Charge Model 4 and Intramolecular Charge PolarizationOlson, Ryan M. / Marenich, Aleksandr V. / Cramer, Christopher J. / Truhlar, Donald G. et al. | 2007
- 2055
-
Polarization Effects in Aqueous and Nonaqueous SolutionsMarenich, Aleksandr V. / Olson, Ryan M. / Chamberlin, Adam C. / Cramer, Christopher J. / Truhlar, Donald G. et al. | 2007
- 2068
-
Theoretical Study of Aqueous Solvation of K+ Comparing ab Initio, Polarizable, and Fixed-Charge ModelsWhitfield, Troy W. / Varma, Sameer / Harder, Edward / Lamoureux, Guillaume / Rempe, Susan B. / Roux, Benoit et al. | 2007
- 2083
-
Polarizable Atomic Multipole Solutes in a Generalized Kirkwood ContinuumSchnieders, Michael J. / Ponder, Jay W. et al. | 2007
- 2098
-
Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-π ComplexesEscudero, Daniel / Frontera, Antonio / Quiñonero, David / Costa, Antoni / Ballester, Pablo / Deyà, Pere M. et al. | 2007
- 2108
-
Improved Methods for Side Chain and Loop Predictions via the Protein Local Optimization Program: Variable Dielectric Model for Implicitly Improving the Treatment of Polarization EffectsZhu, Kai / Shirts, Michael R. / Friesner, Richard A. et al. | 2007
- 2120
-
Group Polarizability Model for Molecular Mechanics Energy FunctionsPalmo, Kim / Krimm, Samuel et al. | 2007
- 2128
-
On the Calculation of Atomic Forces in Classical Simulation Using the Charge-on-Spring Method To Explicitly Treat Electronic PolarizationGeerke, Daan P. / van Gunsteren, Wilfred F. et al. | 2007
- 2138
-
Results from an Early Polarization Model Based on Maxwell's Invariant Multipole FormMezei, Mihaly et al. | 2007
- 2146
-
Coarse-Grained Protein Model Coupled with a Coarse-Grained Water Model: Molecular Dynamics Study of Polyalanine-Based PeptidesHan, Wei / Wu, Yun-Dong et al. | 2007
- 2162
-
Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free EnergiesAlmlöf, Martin / Carlsson, Jens / Åqvist, Johan et al. | 2007
- 2176
-
Stability of N10C10H10 and N12C12H12 Cages and the Effects of Endohedral Atoms and IonsMcAdory, DeAna / Jones, Jacqueline / Gilchrist, Ami / Shields, Danielle / Langham, Ramola / Casey, Kasha / Strout, Douglas L. et al. | 2007
- 2182
-
Relativistic Effects on the Topology of the Electron DensityEickerling, Georg / Mastalerz, Remigius / Herz, Verena / Scherer, Wolfgang / Himmel, Hans-Jörg / Reiher, Markus et al. | 2007
- 2198
-
Theoretical Characterization of a Tridentate Photochromic Pt(II) Complex Using Density Functional Theory MethodsAmicangelo, Jay C. et al. | 2007
- 2210
-
Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical CationsGil, Adrià / Simon, Sílvia / Rodríguez-Santiago, Luis / Bertrán, Juan / Sodupe, Mariona et al. | 2007
- 2221
-
Theoretical Study of Binding Site Preference in [2]RotaxanesFoster, Michael E. / Sohlberg, Karl et al. | 2007
- 2234
-
Geometries of Second-Row Transition-Metal Complexes from Density-Functional TheoryWaller, Mark P. / Braun, Heiko / Hojdis, Nils / Bühl, Michael et al. | 2007
- 2243
-
Charge and Spin Currents in Open-Shell Molecules: A Unified Description of NMR and EPR ObservablesSoncini, Alessandro et al. | 2007
- 2258
-
7-Norbornyl Cation Fact or Fiction? A QTAIM-DI-VISAB Computational StudyWerstiuk, Nick H. et al. | 2007
- 2268
-
Carbon−Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes: Comparison of Density Functionals, Basis Sets, and Bonding PatternsVastine, Benjamin Alan / Webster, Charles Edwin / Hall, Michael B. et al. | 2007
- 2282
-
Mechanism of 5,5-Dimethylhydantoin Chlorination: Monochlorination through a Dichloro IntermediateAkdag, Akin / Worley, S. D. / Acevedo, Orlando / McKee, Michael L. et al. | 2007
- 2290
-
First Hybrid Embedding Scheme for Polar Covalent Materials Using an Extended Border Region To Minimize Boundary Effects on the Quantum RegionShor, Alexei M. / Shor, Elena A. Ivanova / Nasluzov, Vladimir A. / Vayssilov, Georgi N. / Rösch, Notker et al. | 2007
- 2301
-
Binding of Gold Nanoclusters with Size-Expanded DNA Bases: A Computational Study of Structural and Electronic PropertiesSharma, Purshotam / Singh, Himanshu / Sharma, Sitansh / Singh, Harjinder et al. | 2007
- 2312
-
Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering AlgorithmsShao, Jianyin / Tanner, Stephen W. / Thompson, Nephi / Cheatham, Thomas E. et al. | 2007
- 2335
-
Folding Simulations of the Transmembrane Helix of Virus Protein U in an Implicit Membrane ModelUlmschneider, Jakob P. / Ulmschneider, Martin B. et al. | 2007
- 2347
-
Prediction of the Structure of Complexes Comprised of Proteins and Glycosaminoglycans Using Docking Simulation and Cluster AnalysisTakaoka, Tsubasa / Mori, Kenichi / Okimoto, Noriaki / Neya, Saburo / Hoshino, Tyuji et al. | 2007