Replica-exchange molecular dynamics method for protein folding
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A kinetic model of trp-cage folding from multiple biased molecular dynamics simulationsMineral and Protein-Bound Water and Latching Action Control Mechanical Behavior at Protein-Mineral Interfaces in Biological NanocompositesAdaptively Restrained Particle SimulationsEnergy landscape of a peptide consisting of alpha-helix, 3(10)-helix, beta-turn, beta-hairpin, and other disordered conformationsIntrinsically disordered proteins in a physics-based worldCrowded, cell-like environment induces shape changes in aspherical proteinThe free energy landscape of small peptides as obtained from metadynamics with umbrella sampling correctionsPrinciples and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsNMR Methods to Study Dynamic AllosterySmall Molecule Targeting of Protein-Protein Interactions through Allosteric Modulation of DynamicsMD Simulations of tRNA and Aminoacyl-tRNA Synthetases: Dynamics, Folding, Binding, and AllosteryDynamics, flexibility and ligand-induced conformational changes in biological macromolecules: a computational approachThermophilic proteins: insight and perspective from in silico experimentsComputational modeling of membrane proteinsSynergistic applications of MD and NMR for the study of biological systemsRNA folding pathways in stop motion.Force-induced unfolding simulations of the human Notch1 negative regulatory region: possible roles of the heterodimerization domain in mechanosensingLarge-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysisSubtle balance of tropoelastin molecular shape and flexibility regulates dynamics and hierarchical assembly.Using Ligand-Mapping Simulations to Design a Ligand Selectively Targeting a Cryptic Surface Pocket of Polo-Like Kinase 1Molecular determinants of inactivation of the resuscitation promoting factor B from Mycobacterium tuberculosisAnalytical methods for structural ensembles and dynamics of intrinsically disordered proteinsDistance-Based Configurational Entropy of Proteins from Molecular Dynamics SimulationsContrasting effects of nanoparticle-protein attraction on amyloid aggregationCalculation of the free energy and cooperativity of protein foldingMultiple routes and milestones in the folding of HIV-1 protease monomerA multiscale approach to characterize the early aggregation steps of the amyloid-forming peptide GNNQQNY from the yeast prion sup-35Effect of sequence and stereochemistry reversal on p53 peptide mimicryUncovering Molecular Bases Underlying Bone Morphogenetic Protein Receptor Inhibitor SelectivityPath Similarity Analysis: A Method for Quantifying Macromolecular PathwaysUnbiased Rare Event Sampling in Spatial Stochastic Systems Biology Models Using a Weighted Ensemble of TrajectoriesEnhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolinEfficient and Unbiased Sampling of Biomolecular Systems in the Canonical Ensemble: A Review of Self-Guided Langevin DynamicspH replica-exchange method based on discrete protonation statesFree-energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient samplingBio-mimicking of proline-rich motif applied to carbon nanotube reveals unexpected subtleties underlying nanoparticle functionalization.Insights into the folding and unfolding processes of wild-type and mutated SH3 domain by molecular dynamics and replica exchange molecular dynamics simulations.Robustness of atomistic Gō models in predicting native-like folding intermediates.Structural dissimilarity sampling with dynamically self-guiding selection.Interdomain Contacts Control Native State Switching of RfaH on a Dual-Funneled Landscape
P2860
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P2860
Replica-exchange molecular dynamics method for protein folding
description
article
@en
im November 1999 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в листопаді 1999
@uk
ലേഖനം
@ml
name
Replica-exchange molecular dynamics method for protein folding
@en
Replica-exchange molecular dynamics method for protein folding
@nl
type
label
Replica-exchange molecular dynamics method for protein folding
@en
Replica-exchange molecular dynamics method for protein folding
@nl
prefLabel
Replica-exchange molecular dynamics method for protein folding
@en
Replica-exchange molecular dynamics method for protein folding
@nl
P1476
Replica-exchange molecular dynamics method for protein folding
@en
P2093
Yuji Sugita
P304
P356
10.1016/S0009-2614(99)01123-9
P50
P577
1999-11-01T00:00:00Z