Structure and Dynamics of the Homologous Series of Alanine Peptides: A Joint Molecular Dynamics/NMR Study
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A kinetic model of trp-cage folding from multiple biased molecular dynamics simulationsLocal order in the unfolded state: conformational biases and nearest neighbor interactionsHomonuclear decoupling for enhancing resolution and sensitivity in NOE and RDC measurements of peptides and proteinsStructural Rigidity and Protein Thermostability in Variants of Lipase A from Bacillus subtilisIdentification of polyproline II regions derived from the proline-rich nuclear receptor coactivators PNRC and PNRC2: new insights for ERα coactivator interactions.Force Field for Peptides and Proteins based on the Classical Drude OscillatorCHARMM additive and polarizable force fields for biophysics and computer-aided drug designRandomizing the unfolded state of peptides (and proteins) by nearest neighbor interactions between unlike residues.FF12MC: A revised AMBER forcefield and new protein simulation protocol.Molecular dynamics simulations of a new branched antimicrobial peptide: a comparison of force fields.The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.Variational Optimization of an All-Atom Implicit Solvent Force Field to Match Explicit Solvent Simulation Data.Peptide Conformation Analysis Using an Integrated Bayesian ApproachMERA: a webserver for evaluating backbone torsion angle distributions in dynamic and disordered proteins from NMR data.A critical assessment of methods to recover information from averaged data.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.Construction and comparison of the statistical coil states of unfolded and intrinsically disordered proteins from nearest-neighbor corrected conformational propensities of short peptides.Structure and dynamics of the Abeta(21-30) peptide from the interplay of NMR experiments and molecular simulations.Are current molecular dynamics force fields too helical?Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptidesEvaluating the performance of the ff99SB force field based on NMR scalar coupling data.Amino acids with hydrogen-bonding side chains have an intrinsic tendency to sample various turn conformations in aqueous solution.Thermodynamics of Deca-alanine Folding in Water.A comprehensive library of blocked dipeptides reveals intrinsic backbone conformational propensities of unfolded proteins.Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements.Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein AssociationDisorder and order in unfolded and disordered peptides and proteins: a view derived from tripeptide conformational analysis. I. Tripeptides with long and predominantly hydrophobic side chains.A statistical analysis of the PPII propensity of amino acid guests in proline-rich peptides.A maximum entropy approach to the study of residue-specific backbone angle distributions in α-synuclein, an intrinsically disordered protein.The intrinsic conformational features of amino acids from a protein coil library and their applications in force field development.pH-Independence of trialanine and the effects of termini blocking in short peptides: a combined vibrational, NMR, UVCD, and molecular dynamics studyA coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.Quantitative residue-specific protein backbone torsion angle dynamics from concerted measurement of 3J couplingsForce field-dependent solution properties of glycine oligomersGay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent.Comparison of native and non-native ubiquitin oligomers reveals analogous structures and reactivities.Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.Insights into Unfolded Proteins from the Intrinsic ϕ/ψ Propensities of the AAXAA Host-Guest Series.Current status of protein force fields for molecular dynamics simulations.Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model
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P2860
Structure and Dynamics of the Homologous Series of Alanine Peptides: A Joint Molecular Dynamics/NMR Study
description
article
@en
im Februar 2007 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в лютому 2007
@uk
name
Structure and Dynamics of the ...... t Molecular Dynamics/NMR Study
@en
Structure and Dynamics of the ...... t Molecular Dynamics/NMR Study
@nl
type
label
Structure and Dynamics of the ...... t Molecular Dynamics/NMR Study
@en
Structure and Dynamics of the ...... t Molecular Dynamics/NMR Study
@nl
prefLabel
Structure and Dynamics of the ...... t Molecular Dynamics/NMR Study
@en
Structure and Dynamics of the ...... t Molecular Dynamics/NMR Study
@nl
P2093
P356
P1476
Structure and Dynamics of the ...... t Molecular Dynamics/NMR Study
@en
P2093
Gerhard Stock
Jürgen Graf
Phuong H. Nguyen
P304
P356
10.1021/JA0660406
P407
P577
2007-02-01T00:00:00Z