Sentence examples for atomic fluctuations from inspiring English sources

The root mean square fluctuation (RMSf) analysis per residue and root mean square deviation per residue (RMSd) of the backbone atoms are used to analyze the atomic fluctuations of the predicted model of LipAMS8. Figure 5 shows the RMSd per residue at 0°C, 5°C, 25°C, 37°C, 50°C, and 100°C.

We checked that the small coefficients did not stem from extremely large thermal atomic fluctuations, which are often observed for atoms with a small number of neighbors (data not shown).

This gradual change of the third principal component is concomitant with the slow adjustment process of a near-native state into the native structure [ 17], noticed in the variation of RMSD. Figure 6 shows how the atoms contribute to the principal components, measured by the C α  atomic fluctuations through the ADMD simulation.

The GNM has been successful in predicting atomic fluctuations around an energy minimum.

Functionally important H-bonds and atomic fluctuations in catalytic pocket have been changed.

Class-specific differences in the pattern of atomic fluctuations along the sequence were observed; however, inclusion of conformational entropy contributions did not change ranking of structural classes.

The transition state structures are identified from essential dynamics, which utilizes a principal component analysis (PCA) on the atomic fluctuations throughout the simulation.

The use of kinetic isotope effects (KIE) to study the chemical step show that coordinated atomic fluctuations of the protein component dictate the probability of 'correct' distance and orientation, due to its extreme sensitivity to distance.

Methods are discussed for calculating residue-pair correlations from atomic fluctuations and mutual information, which can be combined with contact information to identify allosteric networks and to dynamically cluster a system into highly correlated communities.

To choose an appropriate force constant k, an analytic formula based on the equipartition theorem is given by Gilson et al.:(36) where ∂ r is is the atomic fluctuation of the constrained atom or center of mass of the ligand during the course of a MD simulation with the fully unperturbed potential function, R is the molar gas constant, and T = 300 K.

Bond breaking is a direct consequence of atomic fluctuation overcoming the interatomic cohesive energy, which in turn causes the disordered fluctuation of atoms.