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Metadynamics studies of crystal nucleationComputational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P₃ with the pleckstrin homology domain of an oomycete cellulose synthaseA structural ensemble of a ribosome-nascent chain complex during cotranslational protein folding.Membrane insertion of a Tc toxin in near-atomic detailAnalytical methods for structural ensembles and dynamics of intrinsically disordered proteinsEnhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolinTowards a structural biology of the hydrophobic effect in protein foldingDevelopment of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.An Introduction to Programming for Bioscientists: A Python-Based PrimerThe ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning.On the role of residue phosphorylation in 14-3-3 partners: AANAT as a case study.Emergence and evolution of an interaction between intrinsically disordered proteins.Free-energy landscape of ion-channel voltage-sensor-domain activationResidues remote from the binding pocket control the antagonist selectivity towards the corticotropin-releasing factor receptor-1.Mechanistic insight into the functional transition of the enzyme guanylate kinase induced by a single mutationLooking for some free energy? Call JEFREE (…).Determining protein complex structures based on a Bayesian model of in vivo Förster resonance energy transfer (FRET) dataOuter-membrane translocation of bulky small molecules by passive diffusion.Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.Elastic network models for RNA: a comparative assessment with molecular dynamics and SHAPE experiments.Induced Fit in Protein Multimerization: The HFBI Case.Effects of FGFR2 kinase activation loop dynamics on catalytic activityOn the parallelism between the mechanisms behind chromatography and drug delivery: the role of interactions with a stationary phase.Molecular Recognition by Templated Folding of an Intrinsically Disordered ProteinSpectral gap optimization of order parameters for sampling complex molecular systemsAn Allosteric Cross-Talk Between the Activation Loop and the ATP Binding Site Regulates the Activation of Src Kinase.Structure of a low-population binding intermediate in protein-RNA recognition.Slide-and-exchange mechanism for rapid and selective transport through the nuclear pore complex.Sphingolipids contribute to acetic acid resistance in Zygosaccharomyces bailii.Nucleotide Dependent Switching in Rho GTPase: Conformational Heterogeneity and Competing Molecular Interactions.Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model.The dynamics of peptide-water interactions in dialanine: An ultrafast amide I 2D IR and computational spectroscopy study.Prion protein β2-α2 loop conformational landscape.Molecular dynamics and metadynamics simulations of electrosprayed water nanodroplets including sodium bis(2-ethylhexyl)sulfosuccinate micelles.Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields.The Structure of the Diatom Silaffin Peptide R5 within Freestanding Two-Dimensional Biosilica Sheets.Toward accurately modeling N-methylated cyclic peptides.Determining energy barriers and selectivities of a multi-pathway system with infrequent metadynamics.Metadynamic metainference: Convergence towards force field independent structural ensembles of a disordered peptide.Rational Design of Nanobody80 Loop Peptidomimetics: Towards Biased β2 Adrenergic Receptor Ligands.
P2860
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P2860
description
article
@en
im Februar 2014 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в лютому 2014
@uk
name
PLUMED 2: New feathers for an old bird
@en
PLUMED 2: New feathers for an old bird
@nl
type
label
PLUMED 2: New feathers for an old bird
@en
PLUMED 2: New feathers for an old bird
@nl
prefLabel
PLUMED 2: New feathers for an old bird
@en
PLUMED 2: New feathers for an old bird
@nl
P2093
P1476
PLUMED 2: New feathers for an old bird
@en
P2093
Carlo Camilloni
Davide Branduardi
Gareth A. Tribello
Giovanni Bussi
Massimiliano Bonomi
P304
P356
10.1016/J.CPC.2013.09.018
P577
2014-02-01T00:00:00Z