How Well Can Coarse-Grained Models of Real Polymers Describe Their Structure? The Case of Polybutadiene (Englisch)

In: Journal of Chemical Theory and Computation   ;  2 ,  3  ;  588-597  ;  2006

Wie erhalte ich diesen Titel?

Download Download
Kommerziell Vergütung an den Verlag: 46,97 € Grundgebühr: 4,00 € Gesamtpreis: 50,97 €
Akademisch Vergütung an den Verlag: 46,97 € Grundgebühr: 2,00 € Gesamtpreis: 48,97 €

Inhaltsverzeichnis – Band 2, Ausgabe 3

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.

463
Introduction:  Coarse-Graining in Molecular Modeling and Simulation
Voth, Gregory A. | 2006
464
A New Method for Coarse-Grained Elastic Normal-Mode Analysis
Lu, Mingyang / Poon, Billy / Ma, Jianpeng | 2006
472
Simulating Membrane Dynamics in Nonhomogeneous Hydrodynamic Environments
Lin, Lawrence C.-L. / Brown, Frank L. H. | 2006
484
Calculation of Point-to-Point Short-Time and Rare Trajectories with Boundary Value Formulation
Bai, Dov / Elber, Ron | 2006
495
Lattice-Boltzmann Simulations of Ionic Current Modulation by DNA Translocation
Reboux, Sylvain / Capuani, Fabrizio / Frenkel, Daan | 2006
504
A Coarse-Grained Molecular Dynamics Study of Carbon Nanoparticle Aggregation
Izvekov, Sergei / Violi, Angela | 2006
513
Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
Nanias, Marian / Czaplewski, Cezary / Scheraga, Harold A. | 2006
529
YUP:  A Molecular Simulation Program for Coarse-Grained and Multiscaled Models
Tan, Robert K. Z. / Petrov, Anton S. / Harvey, Stephen C. | 2006
541
An Analytical Electrostatic Model for Salt Screened Interactions between Multiple Proteins
Lotan, Itay / Head-Gordon, Teresa | 2006
556
Parametrization and Validation of Coarse Grained Force-Fields Derived from ab Initio Calculations
Prampolini, Giacomo | 2006
568
A Local Galilean Invariant Thermostat
Groot, Robert D. | 2006
575
Exploring Model Energy and Geometry Surfaces Using Sum of Squares Decompositions
Burke, Martin G. / Yaliraki, Sophia N. | 2006
588
How Well Can Coarse-Grained Models of Real Polymers Describe Their Structure? The Case of Polybutadiene
Yelash, Leonid / Müller, Marcus / Paul, Wolfgang / Binder, Kurt | 2006
598
Multiscale Modeling of Poly(ethylene oxide)−Poly(propylene oxide)−Poly(ethylene oxide) Triblock Copolymer Micelles in Aqueous Solution
Bedrov, Dmitry / Ayyagari, Chakravarthy / Smith, Grant D. | 2006
607
Systematic Coarse-Graining of a Polymer Blend:  Polyisoprene and Polystyrene
Sun, Qi / Faller, Roland | 2006
616
Coarse Graining of Short Polythylene Chains for Studying Polymer Crystallization
Vettorel, Thomas / Meyer, Hendrik | 2006
630
Adsorption and Dynamics of a Single Polyelectrolyte Chain near a Planar Charged Surface:  Molecular Dynamics Simulations with Explicit Solvent
Reddy, Govardhan / Chang, Rakwoo / Yethiraj, Arun | 2006
637
Multiscale Coarse-Graining of Mixed Phospholipid/Cholesterol Bilayers
Izvekov, Sergei / Voth, Gregory A. | 2006
649
Probing Membrane Insertion Activity of Antimicrobial Polymers via Coarse-Grain Molecular Dynamics
Lopez, Carlos F. / Nielsen, Steven O. / Srinivas, Goundla / DeGrado, William F. / Klein, Michael L. | 2006
656
Resolution Exchange Simulation with Incremental Coarsening
Lyman, Edward / Zuckerman, Daniel M. | 2006
667
Mapping All-Atom Models onto One-Bead Coarse-Grained Models:  General Properties and Applications to a Minimal Polypeptide Model
Tozzini, Valentina / Rocchia, Walter / McCammon, J. Andrew | 2006
674
Coarse-Grained Model of Coil-to-Helix Kinetics Demonstrates the Importance of Multiple Nucleation Sites in Helix Folding
van Giessen, Alan E. / Straub, John E. | 2006
685
Sequence-Dependent Effects in the Cyclization of Short DNA
Czapla, Luke / Swigon, David / Olson, Wilma K. | 2006
696
The Extent of Cooperativity of Protein Motions Observed with Elastic Network Models Is Similar for Atomic and Coarser-Grained Models
Sen, Taner Z. / Feng, Yaping / Garcia, John V. / Kloczkowski, Andrzej / Jernigan, Robert L. | 2006
705
Protein Structure Prediction:  The Next Generation
Prentiss, Michael C. / Hardin, Corey / Eastwood, Michael P. / Zong, Chenghang / Wolynes, Peter G. | 2006
717
Classical Trajectory-Based Tunneling Splittings:  The Hydrogen Atom Transfer in the Hydroperoxyl Anion
Giese, Kai / Kühn, Oliver | 2006
725
Distributed Replica Sampling
Rodinger, Tomas / Howell, P. Lynne / Pomès, Régis | 2006
732
Efficient Generalized Born Models for Monte Carlo Simulations
Michel, Julien / Taylor, Richard D. / Essex, Jonathan W. | 2006
740
MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET)
Lingwood, Mark / Hammond, Jeff R. / Hrovat, David A. / Mayer, James M. / Borden, Weston Thatcher | 2006
746
Cation-π Interactions in Serotonin:  Conformational, Electronic Distribution, and Energy Decomposition Analysis
Pratuangdejkul, Jaturong / Jaudon, Pascale / Ducrocq, Claire / Nosoongnoen, Wichit / Guerin, Georges-Alexandre / Conti, Marc / Loric, Sylvain / Launay, Jean-Marie / Manivet, Philippe | 2006
761
On the Aromaticity of the Planar Hydrogen-Bonded (HF)3Trimer
Lin, Ying-Chan / Sundholm, Dage / Jusélius, Jonas | 2006
765
Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer
Wu, Qin / Van Voorhis, Troy | 2006
775
The Carbon Allotrope Hexagonite and Its Potential Synthesis from Cold Compression of Carbon Nanotubes
Bucknum, M. J. / Castro, E. A. | 2006
782
H2, Ne, and N2Energies of Encapsulation into C60Evaluated with the MPWB1K Functional
Slanina, Zdeněk / Pulay, Peter / Nagase, Shigeru | 2006
786
Analytical Method for Predicting Ferromagnetic Properties of Benzyl-Radical Polymers Based on NBMO Theory
Orimoto, Yuuichi / Aoki, Yuriko | 2006
797
Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
Carter, Damien J. / Rohl, Andrew L. / Gale, Julian D. | 2006
801
Theoretical DFT Study on the Interaction of NO and Br2with the Pt(111) Surface
Zhanpeisov, Nurbosyn U. / Fukumura, Hiroshi | 2006
808
Theoretical Studies on the Nonlinear Optical Properties of Octupolar Tri-s-triazines
Zheng, Wenxu / Wong, Ning-Bew / Li, Wai-Kee / Tian, Anmin | 2006
815
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
Vreven, Thom / Byun, K. Suzie / Komáromi, István / Dapprich, Stefan / Montgomery, John A. / Morokuma, Keiji / Frisch, Michael J. | 2006
827
RotationalgTensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach
Teale, Andrew M. / Helgaker, Trygve / Tozer, David J. | 2006
835
Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method
Li, Xiaosong / Frisch, Michael J. | 2006
840
Transition Networks for the Comprehensive Characterization of Complex Conformational Change in Proteins
Noé, Frank / Krachtus, Dieter / Smith, Jeremy C. / Fischer, Stefan | 2006
858
Role of Solvent Dynamics in Stabilizing the Transition State of RNA Hydrolysis by Hairpin Ribozyme
Park, Hwangseo / Lee, Sangyoub | 2006
863
Theoretical Calculation of Hydrogen-Bonding Strength for Drug Molecules
Hao, Ming-Hong | 2006
873
Computing the Amino Acid Specificity of Fluctuations in Biomolecular Systems
Hamacher, K. / McCammon, J. A. | 2006
879
The Stabilities of N−Cl Bonds in Biocidal Materials
Akdag, Akin / Okur, Serife / McKee, Michael L. / Worley, S. D. | 2006
885
Small Carbon Clusters Doped with Vanadium Metal:  A Density Functional Study of VCn(n= 1−8)
Redondo, Pilar / Barrientos, Carmen / Largo, Antonio | 2006