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...

書誌詳細
主要な著者:	Allison, JR, Hertig, S, Missimer, J, Smith, L, Steinmetz, M, Dolenc, J
フォーマット:	Journal article
言語:	English
出版事項:	2012

類似資料

Probing Conformational Dynamics by Protein Contact Networks: Comparison with NMR Relaxation Studies and Molecular Dynamics Simulations
著者:: Christos T. Chasapis, 等
出版事項: (2021-04-01)

Probing the dynamic landscape of peptides in molecular assemblies by synergized NMR experiments and MD simulations
著者:: Ricky Nencini, 等
出版事項: (2024-02-01)

NMR and protein dynamics
著者:: Smith, L, 等
出版事項: (1996)

The dynamics of lysozyme from bacteriophage lambda in solution probed by NMR and MD simulations.
著者:: Smith, L, 等
出版事項: (2013)

Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics Simulations.
著者:: Samuel Hertig, 等
出版事項: (2016-06-01)

Probing dynamic conformations of the high-molecular-weight αB-crystallin heat shock protein ensemble by NMR spectroscopy.
著者:: Baldwin, A, 等
出版事項: (2012)

Molecular dynamics simulations of barley and maize lipid transfer proteins show different ligand binding preferences in agreement with experimental data.
著者:: Smith, L, 等
出版事項: (2013)

Insights into protein dynamics by NMR techniques
著者:: Smith, L, 等
出版事項: (1996)

Full length Vpu from HIV-1: combining molecular dynamics simulations with NMR spectroscopy.
著者:: Lemaitre, V, 等
出版事項: (2006)

Counter-ion binding and mobility in the presence of hydrophobic polyions – combining molecular dynamics simulations and NMR
著者:: Maksym Druchok, 等
出版事項: (2016-06-01)

Comparative Assessment of NMR Probes for the Experimental Description of Protein Folding Pathways with High-Pressure NMR
著者:: Vincent Van Deuren, 等
出版事項: (2021-07-01)

Weighing-up protein dynamics: the combination of native mass spectrometry and molecular dynamics simulations
著者:: Marklund, E, 等
出版事項: (2019)

Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations
著者:: Tone Bengtsen, 等
出版事項: (2020-07-01)

CryoEM structure refinement by integrating NMR chemical shifts with molecular dynamics simulations
著者:: Perilla, J, 等
出版事項: (2017)

Dynamics of acyl carrier protein in de novo fatty acid synthesis by Enterococcus faecalis based on NMR spectroscopy and molecular dynamics simulation
著者:: Sujung Oh, 等
出版事項: (2024-05-01)

The Dynamics of the Neuropeptide Y Receptor Type 1 Investigated by Solid-State NMR and Molecular Dynamics Simulation
著者:: Alexander Vogel, 等
出版事項: (2020-11-01)

The use of chlorobenzene as a probe molecule in molecular dynamics simulations
著者:: Tan, Yaw Sing, 等
出版事項: (2015)

Probing the structure and dynamics of acetylcholinesterase inhibitors is the binding site using solid state NMR
著者:: Goodall, S, 等
出版事項: (2000)

Dynamic NMR spectroscopy/
著者:: 219603 Sandstrom, J.
出版事項: (1982)

Molecular dynamics simulations of FhuA: Investigation of the protein and water dynamics and possible transport mechanisms
著者:: Faraldo-Gomez, J, 等
出版事項: (2002)

Three-dimensional structure of Megabalanus rosa cement protein 20 revealed by multi-dimensional NMR and molecular dynamics simulations
著者:: Mohanram, Harini, 等
出版事項: (2021)

Probing the mechanism of interaction between capsaicin and myofibrillar proteins through multispectral, molecular docking, and molecular dynamics simulation methods
著者:: Zhicheng Wu, 等
出版事項: (2023-06-01)

The Mechanism of Action of SAAP-148 Antimicrobial Peptide as Studied with NMR and Molecular Dynamics Simulations
著者:: Morgane Adélaïde, 等
出版事項: (2023-02-01)

Modulation mechanism of aquaporins by mercury revealed by solid-state NMR and molecular dynamics simulations
著者:: Shenlin Wang
出版事項: (2023-02-01)

Probing the Binding Mechanism of Mnk Inhibitors by Docking and Molecular Dynamics Simulations
著者:: Kannan, Srinivasaraghavan, 等
出版事項: (2016)

The Secret Lives of Fluorescent Membrane Probes as Revealed by Molecular Dynamics Simulations
著者:: Hugo A. L. Filipe, 等
出版事項: (2020-07-01)

Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations.
著者:: Xiaopian Tian, 等
出版事項: (2018-01-01)

Lateral access mechanism of LPA receptor probed by molecular dynamics simulation.
著者:: Rieko Suenaga, 等
出版事項: (2022-01-01)

Cryogenic sample exchange NMR probe for magic angle spinning dynamic nuclear polarization
著者:: Barnes, Alexander, 等
出版事項: (2013)

Molecular dynamics simulations of membrane proteins.
著者:: Biggin, P, 等
出版事項: (2008)

Membrane proteins: molecular dynamics simulations.
著者:: Lindahl, E, 等
出版事項: (2008)

Protocol for Molecular Dynamics Simulations of Proteins
著者:: MNV Prasad Gajula, 等
出版事項: (2016-12-01)

Molecular Dynamics Simulation of Protein Biosurfactants
著者:: David L. Cheung, 等
出版事項: (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
著者:: Kishigami, S
出版事項: (2023)

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

Membrane Interactions of α-Synuclein revealed by multiscale molecular dynamics simulations, Markov state models, and NMR
著者:: Amos, S-BTA, 等
出版事項: (2021)

Structural and functional analysis of vaccinia viral fusion complex component protein A28 through NMR and molecular dynamic simulations.
著者:: Chi-Fei Kao, 等
出版事項: (2023-11-01)

Microwave field distribution in a magic angle spinning dynamic nuclear polarization NMR probe
著者:: Nanni, Emilio Alessandro, 等
出版事項: (2015)

Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations
著者:: Daniel Hedman, 等
出版事項: (2024-05-01)

Modulation of Gold Nanoparticle Ligand Structure–Dynamic Relationships Probed Using Solution NMR
著者:: Rui Huang, 等
出版事項: (2023-11-01)