Validation of Molecular Dynamics Simulations of Biomolecules Using NMR Spin Relaxation as Benchmarks: Application to the AMBER99SB Force Field.
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Synergistic applications of MD and NMR for the study of biological systemsConformational Entropy of Intrinsically Disordered Proteins from Amino Acid TriadsThe lipopolysaccharide from Capnocytophaga canimorsus reveals an unexpected role of the core-oligosaccharide in MD-2 bindingCrosslinking constraints and computational models as complementary tools in modeling the extracellular domain of the glycine receptorNanosecond time scale motions in proteins revealed by high-resolution NMR relaxometryCHARMM36 all-atom additive protein force field: validation based on comparison to NMR dataNMR approaches in structure-based lead discovery: recent developments and new frontiers for targeting multi-protein complexesA community resource of experimental data for NMR / X-ray crystal structure pairs.A composite approach towards a complete model of the myosin rodPPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles.A mechanism for S-adenosyl methionine assisted formation of a riboswitch conformation: a small molecule with a strong armMolecular dynamics simulations of a new branched antimicrobial peptide: a comparison of force fields.Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptidesEvaluating molecular mechanical potentials for helical peptides and proteinsStructural dynamics of bio-macromolecules by NMR: the slowly relaxing local structure approachMolecular dynamics simulations and drug discoveryNonexponential decay of internal rotational correlation functions of native proteins and self-similar structural fluctuations.Effects of molecular crowding on the dynamics of intrinsically disordered proteins.The role of human Dicer-dsRBD in processing small regulatory RNAsThe intrinsic conformational features of amino acids from a protein coil library and their applications in force field development.The role of conformational entropy in molecular recognition by calmodulin.P.Arg82Leu von Hippel-Lindau (VHL) gene mutation among three members of a family with familial bilateral pheochromocytoma in India: molecular analysis and in silico characterization.Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering.Improved Generalized Born Solvent Model Parameters for Protein Simulations.Toward a predictive understanding of slow methyl group dynamics in proteinsMeasurement of ¹⁵N relaxation rates in perdeuterated proteins by TROSY-based methodsMicrosecond simulations of the folding/unfolding thermodynamics of the Trp-cage miniprotein.ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB.Peptide crystal simulations reveal hidden dynamicsMicrosecond Simulations of the Diphtheria Toxin Translocation Domain in Association with Anionic Lipid BilayersBinding by TRBP-dsRBD2 Does Not Induce Bending of Double-Stranded RNA.Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density PartitioningNMR relaxation in proteins with fast internal motions and slow conformational exchange: model-free framework and Markov state simulationsProtein Allostery and Conformational Dynamics.Thermodynamic and structural determinants of differential Pdx1 binding to elements from the insulin and IAPP promoters.Structure-Activity Relationship in TLR4 Mutations: Atomistic Molecular Dynamics Simulations and Residue Interaction Network Analysis.Understanding biomolecular motion, recognition, and allostery by use of conformational ensembles.Validation of Molecular Simulation: An Overview of Issues.State-of-the-art and dissemination of computational tools for drug-design purposes: a survey among Italian academics and industrial institutions.The description of protein internal motions aids selection of ligand binding poses by the INPHARMA method
P2860
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P2860
Validation of Molecular Dynamics Simulations of Biomolecules Using NMR Spin Relaxation as Benchmarks: Application to the AMBER99SB Force Field.
description
2007 nî lūn-bûn
@nan
2007 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Validation of Molecular Dynami ...... to the AMBER99SB Force Field.
@ast
Validation of Molecular Dynami ...... to the AMBER99SB Force Field.
@en
type
label
Validation of Molecular Dynami ...... to the AMBER99SB Force Field.
@ast
Validation of Molecular Dynami ...... to the AMBER99SB Force Field.
@en
prefLabel
Validation of Molecular Dynami ...... to the AMBER99SB Force Field.
@ast
Validation of Molecular Dynami ...... to the AMBER99SB Force Field.
@en
P356
P1476
Validation of Molecular Dynami ...... n to the AMBER99SB Force Field
@en
P2093
Rafael Brüschweiler
P304
P356
10.1021/CT7000045
P577
2007-05-01T00:00:00Z