Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data

Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data

NMR experiments provide detailed structural information about biological macromolecules in solution. However, the amount of information obtained is usually much less than the number of degrees of freedom of the macromolecule. Moreover, the relationships between experimental observables and structura...

Podrobná bibliografie
Hlavní autoři:	Allison, JR, Hertig, S, Missimer, J, Smith, L, Steinmetz, M, Dolenc, J
Médium:	Journal article
Jazyk:	English
Vydáno:	2012

Podobné jednotky

Probing Conformational Dynamics by Protein Contact Networks: Comparison with NMR Relaxation Studies and Molecular Dynamics Simulations
Autor: Christos T. Chasapis, a další
Vydáno: (2021-04-01)

Probing the dynamic landscape of peptides in molecular assemblies by synergized NMR experiments and MD simulations
Autor: Ricky Nencini, a další
Vydáno: (2024-02-01)

NMR and protein dynamics
Autor: Smith, L, a další
Vydáno: (1996)

The dynamics of lysozyme from bacteriophage lambda in solution probed by NMR and MD simulations.
Autor: Smith, L, a další
Vydáno: (2013)

Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics Simulations.
Autor: Samuel Hertig, a další
Vydáno: (2016-06-01)

Probing dynamic conformations of the high-molecular-weight αB-crystallin heat shock protein ensemble by NMR spectroscopy.
Autor: Baldwin, A, a další
Vydáno: (2012)

Molecular dynamics simulations of barley and maize lipid transfer proteins show different ligand binding preferences in agreement with experimental data.
Autor: Smith, L, a další
Vydáno: (2013)

Insights into protein dynamics by NMR techniques
Autor: Smith, L, a další
Vydáno: (1996)

Full length Vpu from HIV-1: combining molecular dynamics simulations with NMR spectroscopy.
Autor: Lemaitre, V, a další
Vydáno: (2006)

Counter-ion binding and mobility in the presence of hydrophobic polyions – combining molecular dynamics simulations and NMR
Autor: Maksym Druchok, a další
Vydáno: (2016-06-01)

Comparative Assessment of NMR Probes for the Experimental Description of Protein Folding Pathways with High-Pressure NMR
Autor: Vincent Van Deuren, a další
Vydáno: (2021-07-01)

Weighing-up protein dynamics: the combination of native mass spectrometry and molecular dynamics simulations
Autor: Marklund, E, a další
Vydáno: (2019)

Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations
Autor: Tone Bengtsen, a další
Vydáno: (2020-07-01)

CryoEM structure refinement by integrating NMR chemical shifts with molecular dynamics simulations
Autor: Perilla, J, a další
Vydáno: (2017)

Dynamics of acyl carrier protein in de novo fatty acid synthesis by Enterococcus faecalis based on NMR spectroscopy and molecular dynamics simulation
Autor: Sujung Oh, a další
Vydáno: (2024-05-01)

The Dynamics of the Neuropeptide Y Receptor Type 1 Investigated by Solid-State NMR and Molecular Dynamics Simulation
Autor: Alexander Vogel, a další
Vydáno: (2020-11-01)

The use of chlorobenzene as a probe molecule in molecular dynamics simulations
Autor: Tan, Yaw Sing, a další
Vydáno: (2015)

Probing the structure and dynamics of acetylcholinesterase inhibitors is the binding site using solid state NMR
Autor: Goodall, S, a další
Vydáno: (2000)

Dynamic NMR spectroscopy/
Autor: 219603 Sandstrom, J.
Vydáno: (1982)

Molecular dynamics simulations of FhuA: Investigation of the protein and water dynamics and possible transport mechanisms
Autor: Faraldo-Gomez, J, a další
Vydáno: (2002)

Three-dimensional structure of Megabalanus rosa cement protein 20 revealed by multi-dimensional NMR and molecular dynamics simulations
Autor: Mohanram, Harini, a další
Vydáno: (2021)

Probing the mechanism of interaction between capsaicin and myofibrillar proteins through multispectral, molecular docking, and molecular dynamics simulation methods
Autor: Zhicheng Wu, a další
Vydáno: (2023-06-01)

The Mechanism of Action of SAAP-148 Antimicrobial Peptide as Studied with NMR and Molecular Dynamics Simulations
Autor: Morgane Adélaïde, a další
Vydáno: (2023-02-01)

Modulation mechanism of aquaporins by mercury revealed by solid-state NMR and molecular dynamics simulations
Autor: Shenlin Wang
Vydáno: (2023-02-01)

Probing the Binding Mechanism of Mnk Inhibitors by Docking and Molecular Dynamics Simulations
Autor: Kannan, Srinivasaraghavan, a další
Vydáno: (2016)

The Secret Lives of Fluorescent Membrane Probes as Revealed by Molecular Dynamics Simulations
Autor: Hugo A. L. Filipe, a další
Vydáno: (2020-07-01)

Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations.
Autor: Xiaopian Tian, a další
Vydáno: (2018-01-01)

Lateral access mechanism of LPA receptor probed by molecular dynamics simulation.
Autor: Rieko Suenaga, a další
Vydáno: (2022-01-01)

Cryogenic sample exchange NMR probe for magic angle spinning dynamic nuclear polarization
Autor: Barnes, Alexander, a další
Vydáno: (2013)

Molecular dynamics simulations of membrane proteins.
Autor: Biggin, P, a další
Vydáno: (2008)

Membrane proteins: molecular dynamics simulations.
Autor: Lindahl, E, a další
Vydáno: (2008)

Protocol for Molecular Dynamics Simulations of Proteins
Autor: MNV Prasad Gajula, a další
Vydáno: (2016-12-01)

Molecular Dynamics Simulation of Protein Biosurfactants
Autor: David L. Cheung, a další
Vydáno: (2018-09-01)

Development of novel molecular probes to study cellular behaviour using NMR: i) Development of a novel 19F NMR probe to monitor the dynamic self-assembly of high molecular weight proteins in cells ii) Mechanistic analysis of lipoamide as a potential ALS drug by stable isotope labelling and quantitative NMR
Autor: Kishigami, S
Vydáno: (2023)

Interpreting NMR dynamic parameters via the separation of reorientational motion in MD simulation
Autor: Albert A. Smith
Vydáno: (2022-06-01)

Membrane Interactions of α-Synuclein revealed by multiscale molecular dynamics simulations, Markov state models, and NMR
Autor: Amos, S-BTA, a další
Vydáno: (2021)

Structural and functional analysis of vaccinia viral fusion complex component protein A28 through NMR and molecular dynamic simulations.
Autor: Chi-Fei Kao, a další
Vydáno: (2023-11-01)

Microwave field distribution in a magic angle spinning dynamic nuclear polarization NMR probe
Autor: Nanni, Emilio Alessandro, a další
Vydáno: (2015)

Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations
Autor: Daniel Hedman, a další
Vydáno: (2024-05-01)

Modulation of Gold Nanoparticle Ligand Structure–Dynamic Relationships Probed Using Solution NMR
Autor: Rui Huang, a další
Vydáno: (2023-11-01)