ACS Journal of Chemical Theory and Computation - News Items
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Exchange Often and Properly in Replica Exchange Molecular Dynamics
Wednesday, July 28, 2010 - 02:48 PM - 2 days, 8 hours ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Protein Folding Simulations Combining Self-Guided Langevin Dynamics and Temperature-Based Replica Exchange
Monday, July 26, 2010 - 10:57 AM - 4 days, 12 hours ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Maximum Flux Transition Paths of Conformational Change
Friday, July 23, 2010 - 01:58 PM - 1 week ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Transferability of Nonbonded Interaction Potentials for Coarse-Grained Simulations: Benzene in Water
Wednesday, July 21, 2010 - 01:37 PM - 1 week, 2 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Ab Initio Studies of Structural and Vibrational Properties of Protonated Water Cluster H7O3+ and Its Deuterium Isotopologues: An Application of Driven Molecular Dynamics
Tuesday, July 20, 2010 - 01:33 PM - 1 week, 3 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections
Tuesday, July 20, 2010 - 01:33 PM - 1 week, 3 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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On the Interfragment Exchange in the X-Pol Method
Tuesday, July 20, 2010 - 07:38 AM - 1 week, 3 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Simulating the Transition between Gel and Liquid-Crystal Phases of Lipid Bilayers: Dependence of the Transition Temperature on the Hydration Level
Tuesday, July 20, 2010 - 07:38 AM - 1 week, 3 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Ensemble Docking from Homology Models
Friday, July 16, 2010 - 10:46 AM - 2 weeks ago - Computer Science - ACS Journal of Chemical Theory and Computation
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A Note on the Standard State’s Binding Free Energy
Thursday, July 15, 2010 - 11:53 AM - 2 weeks, 1 day ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Generalized X-Pol Theory and Charge Delocalization States
Thursday, July 15, 2010 - 11:49 AM - 2 weeks, 1 day ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
Thursday, July 15, 2010 - 11:46 AM - 2 weeks, 1 day ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands
Thursday, July 15, 2010 - 06:29 AM - 2 weeks, 1 day ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Human Inducible Hsp70: Structures, Dynamics, and Interdomain Communication from All-Atom Molecular Dynamics Simulations
Monday, July 12, 2010 - 12:35 PM - 2 weeks, 4 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Discrete Variable Representation Implementation of the One-Electron Polarization Model
Monday, July 12, 2010 - 07:18 AM - 2 weeks, 4 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation−Reconstruction Approach
Monday, July 12, 2010 - 05:27 AM - 2 weeks, 4 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Practically Efficient QM/MM Alchemical Free Energy Simulations: The Orthogonal Space Random Walk Strategy
Thursday, July 08, 2010 - 11:40 AM - 3 weeks, 1 day ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds
Thursday, July 08, 2010 - 11:16 AM - 3 weeks, 1 day ago - Computer Science - ACS Journal of Chemical Theory and Computation
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Parallel Calculation of CCSDT and Mk-MRCCSDT Energies
Thursday, July 08, 2010 - 11:16 AM - 3 weeks, 1 day ago - Computer Science - ACS Journal of Chemical Theory and Computation
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An Implicit Solvent Model for SCC-DFTB with Charge-Dependent Radii
Wednesday, July 07, 2010 - 11:38 AM - 3 weeks, 2 days ago - Computer Science - ACS Journal of Chemical Theory and Computation
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