How does it really move? Recent progress in the investigation of protein nanosecond dynamics by NMR and simulation

Site-specific protein methyl deuterium quadrupolar patterns by proton-detected 3D 2H–13C–1H MAS NMR spectroscopy

(2022) Ümit Akbey   JOURNAL OF BIOMOLECULAR NMR

A method to construct the dynamic landscape of a bio-membrane with experiment and simulation

(2022) Albert A. Smith et al.   Nature Communications

Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics

(2021) Hanne S. Antila et al.   Journal of Chemical Information and Modeling

How wide is the window opened by high-resolution relaxometry on the internal dynamics of proteins in solution?

(2021) Albert A. Smith et al.   JOURNAL OF BIOMOLECULAR NMR

Fitting Side-Chain NMR Relaxation Data Using Molecular Simulations

(2021) Felix Kümmerer et al.   Journal of Chemical Theory and Computation

Observation of Sub-Microsecond Protein Methyl-Side Chain Dynamics by Nanoparticle-Assisted NMR Spin Relaxation

(2021) Xinyao Xiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances and challenges in time-resolved macromolecular crystallography

(2021) Gisela Brändén et al.   SCIENCE

How Much Entropy Is Contained in NMR Relaxation Parameters?

(2021) Falk Hoffmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

13C NMR Relaxation Analysis of Protein GB3 for the Assessment of Side Chain Dynamics Predictions by Current AMBER and CHARMM Force Fields

(2020) Janet S. Anderson et al.   Journal of Chemical Theory and Computation

Theoretical and computational framework for the analysis of the relaxation properties of arbitrary spin systems. Application to high-resolution relaxometry

(2020) Nicolas Bolik-Coulon et al.   JOURNAL OF MAGNETIC RESONANCE

Protein Motional Details Revealed by Complementary Structural Biology Techniques

(2020) Kristof Grohe et al.   STRUCTURE

Broadband Dynamics of Ubiquitin by Anionic and Cationic Nanoparticle‐Assisted NMR Spin Relaxation

(2020) Stacey Wardenfelt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Aromatic Ring Dynamics, Thermal Activation, and Transient Conformations of a 468 kDa Enzyme by Specific 1H–13C Labeling and Fast Magic-Angle Spinning NMR

(2019) Diego F. Gauto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Protein Dynamics from Accurate Low-Field Site-Specific Longitudinal and Transverse Nuclear Spin Relaxation

(2019) Pavel Kadeřávek et al.   Journal of Physical Chemistry Letters

Functional protein dynamics on uncharted time scales detected by nanoparticle-assisted NMR spin relaxation

(2019) Mouzhe Xie et al.   Science Advances

Residue-Specific Force Field Improving the Sample of Intrinsically Disordered Proteins and Folded Proteins

(2019) Sheng Yang et al.   Journal of Chemical Information and Modeling

Balanced Amino-Acid-Specific Molecular Dynamics Force Field for the Realistic Simulation of Both Folded and Disordered Proteins

(2019) Lei Yu et al.   Journal of Chemical Theory and Computation

Measuring Entropy in Molecular Recognition by Proteins

(2018) A. Joshua Wand et al.   Annual Review of Biophysics

Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview

(2018) Sereina Riniker   Journal of Chemical Information and Modeling

Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields

(2018) Falk Hoffmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Developing a molecular dynamics force field for both folded and disordered protein states

(2018) Paul Robustelli et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Phenyl-Ring Dynamics in Amyloid Fibrils and Proteins: The Microscopic-Order-Macroscopic-Disorder Perspective

(2018) Eva Meirovitch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Time-Resolved Protein Side-Chain Motions Unraveled by High-Resolution Relaxometry and Molecular Dynamics Simulations

(2018) Samuel F. Cousin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Narrowing the gap between experimental and computational determination of methyl group dynamics in proteins

(2018) Falk Hoffmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of NMR Spin-Relaxation Data Using an Inverse Gaussian Distribution Function

(2018) Andrew Hsu et al.   BIOPHYSICAL JOURNAL

What Drives 15N Spin Relaxation in Disordered Proteins? Combined NMR/MD Study of the H4 Histone Tail

(2018) Kerstin Kämpf et al.   BIOPHYSICAL JOURNAL

Determination of protein structural ensembles using cryo-electron microscopy

(2018) Massimiliano Bonomi et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

The IDP-Specific Force Field ff14IDPSFF Improves the Conformer Sampling of Intrinsically Disordered Proteins

(2017) Dong Song et al.   Journal of Chemical Information and Modeling

Entropy in molecular recognition by proteins

(2017) José A. Caro et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Protein dynamics from nuclear magnetic relaxation

(2016) Cyril Charlier et al.   CHEMICAL SOCIETY REVIEWS

Multi-Timescale Dynamics in Intrinsically Disordered Proteins from NMR Relaxation and Molecular Simulation

(2016) Nicola Salvi et al.   Journal of Physical Chemistry Letters

Identification of Dynamic Modes in an Intrinsically Disordered Protein Using Temperature-Dependent NMR Relaxation

(2016) Anton Abyzov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Site-Specific Internal Motions in GB1 Protein Microcrystals Revealed by 3D 2H–13C–13C Solid-State NMR Spectroscopy

(2016) Xiangyan Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

Dynamics of GCN4 facilitate DNA interaction: a model-free analysis of an intrinsically disordered region

(2016) Michelle L. Gill et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Distribution of Pico- and Nanosecond Motions in Disordered Proteins from Nuclear Spin Relaxation

(2015) Shahid N. Khan et al.   BIOPHYSICAL JOURNAL

Accurately modeling nanosecond protein dynamics requires at least microseconds of simulation

(2015) Gregory R. Bowman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Direct observation of hierarchical protein dynamics

(2015) J. R. Lewandowski et al.   SCIENCE

New Force Field on Modeling Intrinsically Disordered Proteins

(2014) Wei Wang et al.   Chemical Biology & Drug Design

Markov state models of biomolecular conformational dynamics

(2014) John D Chodera et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

NMR Order Parameter Determination from Long Molecular Dynamics Trajectories for Objective Comparison with Experiment

(2014) Yina Gu et al.   Journal of Chemical Theory and Computation

Residue-Specific Force Field Based on Protein Coil Library. RSFF2: Modification of AMBER ff99SB

(2014) Chen-Yang Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability

(2013) Samuel Genheden et al.   Journal of Chemical Theory and Computation

NMR Relaxation in Proteins with Fast Internal Motions and Slow Conformational Exchange: Model-Free Framework and Markov State Simulations

(2013) Junchao Xia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nanosecond Time Scale Motions in Proteins Revealed by High-Resolution NMR Relaxometry

(2013) Cyril Charlier et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solid-State NMR Measurements of Asymmetric Dipolar Couplings Provide Insight into Protein Side-Chain Motion

(2011) Paul Schanda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

High-resolution NMR field-cycling device for full-range relaxation and structural studies of biopolymers on a shared commercial instrument

(2011) Alfred G. Redfield   JOURNAL OF BIOMOLECULAR NMR

NMR-Based Protein Potentials

(2010) Da-Wei Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Detection of nanosecond time scale side-chain jumps in a protein dissolved in water/glycerol solvent

(2009) Jun Xu et al.   JOURNAL OF BIOMOLECULAR NMR

Mesodynamics in the SARS nucleocapsid measured by NMR field cycling

(2009) Michael W. Clarkson et al.   JOURNAL OF BIOMOLECULAR NMR

A Dictionary for Protein Side-Chain Entropies from NMR Order Parameters

(2009) Da-Wei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY