Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements.
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Physicochemical Properties of Ion Pairs of Biological MacromoleculesToward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data ArchiveTwo distinct states of the HAMP domain from sensory rhodopsin transducer observed in unbiased molecular dynamics simulationsBlind Prediction of Charged Ligand Binding Affinities in a Model Binding SiteProtein design: Past, present, and futureSecondary Structure of Rat and Human Amylin across Force FieldsStacking in RNA: NMR of Four Tetramers Benchmark Molecular DynamicsCHARMM36 all-atom additive protein force field: validation based on comparison to NMR dataNew insights into the interdependence between amino acid stereochemistry and protein structureDynameomics: data-driven methods and models for utilizing large-scale protein structure repositories for improving fragment-based loop prediction.Skip residues modulate the structural properties of the myosin rod and guide thick filament assembly.A composite approach towards a complete model of the myosin rodThe effects of organic solvents on the folding pathway and associated thermodynamics of proteins: a microscopic view.FF12MC: A revised AMBER forcefield and new protein simulation protocol.The Mutational Landscape of the Oncogenic MZF1 SCAN Domain in Cancer.Coarse-Grained Models for Protein-Cell Membrane Interactions.Deep learning for computational chemistry.Refinement of protein structure homology models via long, all-atom molecular dynamics simulations.PPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles.Structural analysis and modeling reveals new mechanisms governing ESCRT-III spiral filament assembly.Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential.How amide hydrogens exchange in native proteinsThe Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models.Molecular Dynamics Simulations of 441 Two-Residue Peptides in Aqueous Solution: Conformational Preferences and Neighboring Residue Effects with the Amber ff99SB-ildn-NMR Force Field.Free-Energy Landscape of the Amino-Terminal Fragment of Huntingtin in Aqueous SolutionOn the ability of molecular dynamics force fields to recapitulate NMR derived protein side chain order parameters.Recognition of the HIV capsid by the TRIM5α restriction factor is mediated by a subset of pre-existing conformations of the TRIM5α SPRY domain.Development of second generation peptides modulating cellular adiponectin receptor responses.Speed of conformational change: comparing explicit and implicit solvent molecular dynamics simulationsOvercoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions.COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino AcidsBalanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein AssociationConformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering.Structural diversity and initial oligomerization of PrP106-126 studied by replica-exchange and conventional molecular dynamics simulationsEnhanced ligand sampling for relative protein-ligand binding free energy calculationsForce field-dependent solution properties of glycine oligomersHow to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.The Trigger Factor Chaperone Encapsulates and Stabilizes Partial Folds of Substrate Proteins.Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
P2860
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P2860
Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements.
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2012 nî lūn-bûn
@nan
2012 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի մարտին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@ast
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@en
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@nl
type
label
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@ast
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@en
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@nl
prefLabel
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@ast
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@en
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@nl
P2860
P356
P1476
Are Protein Force Fields Getti ...... 524 Diverse NMR Measurements.
@en
P2093
Kyle A Beauchamp
Vijay S Pande
P2860
P304
P356
10.1021/CT2007814
P577
2012-03-12T00:00:00Z