Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe MoleculesExcited-State Dipole and Quadrupole Moments: TD-DFT versus CC2Assessing the Current State of Amber Force Field Modifications for DNA0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life CompoundsGaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy CalculationSidekick for Membrane Simulations: Automated Ensemble Molecular Dynamics Simulations of Transmembrane Helices.GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular SimulationEfficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble EnumerationQuantifying Correlations Between Allosteric Sites in Thermodynamic EnsemblesAbsolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence PropertiesEquipartition Principle for Internal Coordinate Molecular DynamicsEstimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen CorrelationsCalculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 ComplexMoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-QuadruplexProtein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit SolvationCombined covalent-electrostatic model of hydrogen bonding improves structure prediction with RosettaSelf-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial ChargesIntrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical ConceptsStacking in RNA: NMR of Four Tetramers Benchmark Molecular DynamicsQuantifying Electron Delocalization in ElectridesContinuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica ExchangeQM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic ReactionQuantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular DynamicsA Hybrid Monte Carlo Scheme for Multibackbone Protein Design.Improved Side Chain Dynamics in MARTINI Simulations of Protein-Lipid Interfaces.A Hybrid All-Atom Structure-Based Model for Protein Folding and Large Scale Conformational Transitions.Forcefield_PTM:Ab InitioCharge and AMBER Forcefield Parameters for Frequently Occurring Post-Translational ModificationsInfrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular DynamicsComputing the Diamagnetic Susceptibility and Diamagnetic Anisotropy of Membrane Proteins from Structural Subunits.Mechanism of the All-α to All-β Conformational Transition of RfaH-CTD: Molecular Dynamics Simulation and Markov State Model.A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation.Coarse-Grained and Atomistic Simulations of the Salt-Stable Cowpea Chlorotic Mottle Virus (SS-CCMV) Subunit 26-49: β-Barrel Stability of the Hexamer and Pentamer Geometries.All-d-Enantiomer of β-Amyloid Peptide Forms Ion Channels in Lipid Bilayers.A Collective Variable for the Efficient Exploration of Protein Beta-Sheet Structures: Application to SH3 and GB1.Protein Folding Pathways Revealed by Essential Dynamics Sampling.Structural Determinants of Transmembrane β-Barrels.Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions.Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials.Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials.Rapid Computation of Thermodynamic Properties over Multidimensional Nonbonded Parameter Spaces Using Adaptive Multistate Reweighting.
P1433
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P1433
description
Fachzeitschrift
@de
journal
@en
revista científica
@es
rivista accademica statunitense
@it
vědecký časopis
@cs
wetenschappelijk tijdschrift van American Chemical Society
@nl
مجلة
@ar
वैज्ञानिक पत्रिका
@hi
name
Journal of Chemical Theory and Computation
@ast
Journal of Chemical Theory and Computation
@ca
Journal of Chemical Theory and Computation
@da
Journal of Chemical Theory and Computation
@en
Journal of Chemical Theory and Computation
@es
Journal of Chemical Theory and Computation
@fi
Journal of Chemical Theory and Computation
@fr
Journal of Chemical Theory and Computation
@it
Journal of Chemical Theory and Computation
@nb
Journal of Chemical Theory and Computation
@nl
type
label
Journal of Chemical Theory and Computation
@ast
Journal of Chemical Theory and Computation
@ca
Journal of Chemical Theory and Computation
@da
Journal of Chemical Theory and Computation
@en
Journal of Chemical Theory and Computation
@es
Journal of Chemical Theory and Computation
@fi
Journal of Chemical Theory and Computation
@fr
Journal of Chemical Theory and Computation
@it
Journal of Chemical Theory and Computation
@nb
Journal of Chemical Theory and Computation
@nl
altLabel
J Chem Theory Comput
@es
J Chem Theory Comput.
@es
J Chem. Theory Comput.
@es
J. Chem. Theory Comput.
@es
J. Chem. Theory Comput.
@it
prefLabel
Journal of Chemical Theory and Computation
@ast
Journal of Chemical Theory and Computation
@ca
Journal of Chemical Theory and Computation
@da
Journal of Chemical Theory and Computation
@en
Journal of Chemical Theory and Computation
@es
Journal of Chemical Theory and Computation
@fi
Journal of Chemical Theory and Computation
@fr
Journal of Chemical Theory and Computation
@it
Journal of Chemical Theory and Computation
@nb
Journal of Chemical Theory and Computation
@nl
P3181
P646
P1055
P1156
5100155074
P1159
P1250
P1277
P1476
Journal of Chemical Theory and Computation
@en
P236
P3181
P407
P571
2005-01-01T00:00:00Z
P646
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