相关论文: Explicit models of motions to analyze NMR relaxati…
Nuclear magnetic relaxation is widely used to probe protein dynamics. For decades, most analyses of relaxation in proteins have relied successfully on the model-free approach, forgoing mechanistic descriptions of motions. Model-free types…
Nuclear magnetic resonance (NMR) is sensitive to dynamics on a wide range of correlation times. Recently, we have shown that analysis of relaxation rates via fitting to a correlation function with a small number of exponential terms could…
Reorientational dynamics-motion defined by changes in the direction of a vector or tensor-determine relaxation behavior in nuclear magnetic resonance (NMR). However, if multiple processes exist that result in reorientation, then analyzing…
A wide variety of nuclear magnetic resonance experiments rely on the prediction and analysis of relaxation processes. Recently, innovative approaches have been introduced where the sample travels through a broad range of magnetic fields in…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
This paper proposes an effective diffusion equation method to analyze nuclear magnetic resonance (NMR) relaxation. NMR relaxation is a spin system recovery process, where the evolution of the spin system is affected by the random field due…
A simple way to get insights about the possible functional motions of a protein is to perform a normal mode analysis (NMA). Indeed, it has been shown that low-frequency modes thus obtained are often closely related to domain motions…
A model linking the molecular-scale dynamics of fluids confined to nano-pores to nuclear magnetic resonance (NMR) relaxation rates is proposed. The model is fit to experimental NMR dispersions for water and oil in an oil shale assuming that…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
Multirate characterization of spin responses in nuclear magnetic resonance (NMR) is a promising approach to fingerprinting complex molecules in the presence of multiple relaxation mechanisms. Here we present experimental and theoretical…
Nuclear magnetic resonance (NMR) spectroscopy is one of the leading techniques for protein studies. The method features a number of properties, allowing to explain macromolecular interactions mechanistically and resolve structures with…
Muscle forces and joint kinematics estimated with musculoskeletal (MSK) modeling techniques offer useful metrics describing movement quality. Model-based computational MSK models can interpret the dynamic interaction between the neural…
Current all-atom potential based molecular dynamics (MD) allow the identification of a protein's functional motions on a wide-range of time-scales, up to few tens of ns. However, functional large scale motions of proteins may occur on a…
Model-driven analysis of biophysical phenomena is gaining increased attention and utility for medical imaging applications. In magnetic resonance imaging (MRI), the availability of well-established models for describing the relations…
Background: Quantitative stress perfusion cardiovascular magnetic resonance (CMR) is a powerful tool for assessing myocardial ischemia. Motion correction is essential for accurate pixel-wise mapping but traditional registration-based…
Musculoskeletal models have been widely used for detailed biomechanical analysis to characterise various functional impairments given their ability to estimate movement variables (i.e., muscle forces and joint moment) which cannot be…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
In relation to recent experimental data [1], we develop a theory framework for demonstrating the feasibility of detecting sharp Nuclear Magnetic Resonance (NMR) oscillations in a real time ESR data. The procedure is to follow real time…
Magneto-mechanical resonators (MMRs) represent a recently proposed type of passive sensor that enables the estimation of its pose as well as sensing other parameters in its environment. The working principle of MMRs entails an excitation of…
A general expression is derived for the dipolar NMR spin-lattice relaxation rate $1/T_1$ of a system exhibiting Brownian dynamics in a discrete and finite configuration space. It is shown that this approach can be particularly useful to…