Wall stabilization in a collisionless bumpy theta-pinch

1977 ◽  
Vol 18 (2) ◽  
pp. 317-337 ◽  
Author(s):  
George Vahala ◽  
Linda Vahala
Keyword(s):  
Growth Rates ◽  
Normal Mode Analysis ◽  
Upper And Lower Bounds ◽  
Mode Analysis ◽  
Well Posedness ◽  
Theta Pinch ◽  
Pressure Anisotropy ◽  
Special Cases ◽  
Ideal Magnetohydrodynamic ◽  
The Ideal

Finite wavelength guiding centre plasma stability of the bumpy θ-pinch is examined by a normal mode analysis. It is shown that previous bumpy θ-pinch calculations are recoverable as special cases of this analysis. The ideal magnetohydrodynamic and guiding centre plasma growth rates are compared for various pressure anisotropies and for various wavenumbers of the field line bumpiness. The well-posedness conditions on the guiding centre plasma equations are shown to give upper and lower bounds on the permissible pressure anisotropy which corresponds to the Aifvén continuum staying on the stable side of the spectrum and to the particle mirror force not having a singularity. It is also found that the higher azimuthal m ≥ 2 modes have growth rates larger than the m = 1 mode.

scholarly journals An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2383
Author(s):  
Negin Forouzesh ◽  
Nikita Mishra
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Normal Mode Analysis ◽  
Free Energy Calculations ◽  
Spike Protein ◽  
Upper And Lower Bounds ◽  
Mode Analysis ◽  
Implicit Solvent ◽  
Energy Calculation ◽  
Generalized Born

The binding free energy calculation of protein–ligand complexes is necessary for research into virus–host interactions and the relevant applications in drug discovery. However, many current computational methods of such calculations are either inefficient or inaccurate in practice. Utilizing implicit solvent models in the molecular mechanics generalized Born surface area (MM/GBSA) framework allows for efficient calculations without significant loss of accuracy. Here, GBNSR6, a new flavor of the generalized Born model, is employed in the MM/GBSA framework for measuring the binding affinity between SARS-CoV-2 spike protein and the human ACE2 receptor. A computational protocol is developed based on the widely studied Ras–Raf complex, which has similar binding free energy to SARS-CoV-2/ACE2. Two options for representing the dielectric boundary of the complexes are evaluated: one based on the standard Bondi radii and the other based on a newly developed set of atomic radii (OPT1), optimized specifically for protein–ligand binding. Predictions based on the two radii sets provide upper and lower bounds on the experimental references: −14.7(ΔGbindBondi)<−10.6(ΔGbindExp.)<−4.1(ΔGbindOPT1) kcal/mol. The consensus estimates of the two bounds show quantitative agreement with the experiment values. This work also presents a novel truncation method and computational strategies for efficient entropy calculations with normal mode analysis. Interestingly, it is observed that a significant decrease in the number of snapshots does not affect the accuracy of entropy calculation, while it does lower computation time appreciably. The proposed MM/GBSA protocol can be used to study the binding mechanism of new variants of SARS-CoV-2, as well as other relevant structures.

Stability of magnetohydrodynamic shock waves

1967 ◽  
Vol 1 (4) ◽  
pp. 463-472 ◽  
Author(s):  
Martin Lessen ◽  
Narayan V. Deshpande
Keyword(s):  
Magnetic Field ◽  
Mach Number ◽  
Shock Waves ◽  
Growth Rates ◽  
Acoustic Waves ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Magnetohydrodynamic Shock ◽  
The Stability ◽  
The Magnetic Field

The stability of oblique magnetohycirodynamic shock waves is studied with respect to a disturbance that excites magneto-acoustic waves. The problem is solved numerically by the normal mode analysis and it is shown that slow shocks are unstable in the sense that the disturbance grows exponentially with time. Growth rates are calculated for a particular Mach number and for different values of the magnetic field and obliqueness. The fast shock appears to be stable.

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

2019 ◽  
Author(s):  
David Wright ◽  
Fouad Husseini ◽  
Shunzhou Wan ◽  
Christophe Meyer ◽  
Herman Van Vlijmen ◽  
...  
Keyword(s):  
Free Energy ◽  
Surface Area ◽  
Binding Free Energy ◽  
Normal Mode Analysis ◽  
Binding Mode ◽  
Accessible Surface Area ◽  
Solvent Accessible Surface Area ◽  
Mode Analysis ◽  
Energy Calculation ◽  
Accessible Surface

<div>Here, we evaluate the performance of our range of ensemble simulation based binding free energy calculation protocols, called ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) for use in fragment based drug design scenarios. ESMACS is designed to generate reproducible binding affinity predictions from the widely used molecular mechanics Poisson-Boltzmann surface area (MMPBSA) approach. We study ligands designed to target two binding pockets in the lactate dehydogenase A target protein, which vary in size, charge and binding mode. When comparing to experimental results, we obtain excellent statistical rankings across this highly diverse set of ligands. In addition, we investigate three approaches to account for entropic contributions not captured by standard MMPBSA calculations: (1) normal mode analysis, (2) weighted solvent accessible surface area (WSAS) and (3) variational entropy. </div>

RAMAN SPECTRA OF TITANIUM DI-, TRI-, AND TETRA-CHLORIDES

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3865-3868 ◽  
Author(s):  
H. MIYAOKA ◽  
T. KUZE ◽  
H. SANO ◽  
H. MORI ◽  
G. MIZUTANI ◽  
...  
Keyword(s):  
Force Constant ◽  
Raman Spectra ◽  
Normal Mode ◽  
Raman Band ◽  
Normal Mode Analysis ◽  
Force Constants ◽  
Mode Analysis ◽  
Oxidation Number

We have obtained the Raman spectra of TiCl n (n= 2, 3, and 4). Assignments of the observed Raman bands were made by a normal mode analysis. The force constants were determined from the observed Raman band frequencies. We have found that the Ti-Cl stretching force constant increases as the oxidation number of the Ti species increases.

scholarly journals Normal mode analysis of spectral density of FMO trimers: Intra- and intermonomer energy transfer

2020 ◽  
Vol 153 (21) ◽  
pp. 215103
Author(s):  
Alexander Klinger ◽  
Dominik Lindorfer ◽  
Frank Müh ◽  
Thomas Renger
Keyword(s):  
Energy Transfer ◽  
Spectral Density ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis

scholarly journals Normal-mode analysis for scalar fields in BTZ black-hole background

2009 ◽  
Vol 60 (2) ◽  
pp. 169-173 ◽  
Author(s):  
Sayan K. Chakrabarti ◽  
Pulak Ranjan Giri ◽  
Kumar S. Gupta
Keyword(s):  
Black Hole ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Scalar Fields ◽  
Mode Analysis ◽  
Btz Black Hole ◽  
Black Hole Background

Electrostatic oscillations in cold inhomogeneous plasma I. Differential equation approach

1971 ◽  
Vol 5 (2) ◽  
pp. 239-263 ◽  
Author(s):  
Z. Sedláček
Keyword(s):  
Differential Equation ◽  
Green Function ◽  
Normal Mode Analysis ◽  
Inhomogeneous Plasma ◽  
Mode Analysis ◽  
Complex Frequency ◽  
Plasma Oscillations ◽  
The Laplace Transform ◽  
Collective Oscillations ◽  
The Green Function

Small amplitude electrostatic oscillations in a cold plasma with continuously varying density have been investigated. The problem is the same as that treated by Barston (1964) but instead of his normal-mode analysis we employ the Laplace transform approach to solve the corresponding initial-value problem. We construct the Green function of the differential equation of the problem to show that there are branch-point singularities on the real axis of the complex frequency-plane, which correspond to the singularities of the Barston eigenmodes and which, asymptotically, give rise to non-collective oscillations with position-dependent frequency and damping proportional to negative powers of time. In addition we find an infinity of new singularities (simple poles) of the analytic continuation of the Green function into the lower half of the complex frequency-plane whose position is independent of the spatial co-ordinate so that they represent collective, exponentially damped modes of plasma oscillations. Thus, although there may be no discrete spectrum, in a more general sense a dispersion relation does exist but must be interpreted in the same way as in the case of Landau damping of hot plasma oscillations.

scholarly journals Rapid Characterization of Allosteric Networks with Ensemble Normal Mode Analysis

2016 ◽  
Vol 120 (33) ◽  
pp. 8276-8288 ◽  
Author(s):  
Xin-Qiu Yao ◽  
Lars Skjærven ◽  
Barry J. Grant
Keyword(s):  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Rapid Characterization

Linear and nonlinear behaviour of two-stream instabilities in collisionless plasmas

2015 ◽  
Vol 81 (6) ◽  
Author(s):  
Y. W. Hou ◽  
M. X. Chen ◽  
M. Y. Yu ◽  
B. Wu
Keyword(s):  
Normal Mode Analysis ◽  
System Size ◽  
Point Of View ◽  
Mode Analysis ◽  
Nonlinear Behaviour ◽  
Initial Growth ◽  
Small Magnitude ◽  
Plasma Oscillations ◽  
Numerical Noise ◽  
Growth Properties

The transient, growth and nonlinear saturation stages in the evolution of the electrostatic two-stream instabilities as described by the Vlasov–Poisson system are reconsidered by numerically following the evolution of the total wave energy of the plasma oscillations excited from (numerical) noise. Except for peculiarities related to the necessarily finite (even though very small) magnitude of the perturbations in the numerical simulation, the existence and initial growth properties of the instabilities from the numerical results are found to be consistent with those from linear normal mode analysis and the Penrose criteria. However, contradictory to the traditional point of view, the growth of instability before saturation is not always linear. The initial stage of the growth can exhibit fine structures that can be attributed to the harmonics of the excited plasma oscillations, whose wavelengths are determined by the system size and the numerical noise. As expected, saturation of the unstable oscillations is due to electron trapping when they reach sufficiently large amplitudes.

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