Dihedral angle energy

Sum of bond, angle and dihedral angle energy terms. 

Snow, Amzel [316] contacts, and log P is log P R rotamer probabilities 15° increments in Molecular mechanics dihedral angles energy... 

Fig. 5.7 Ramachandran plot ofthe r vs. (p dihedral angles of the chromophore in CFP with a protonation state of-O N.CIu-. See Fig. 5.4 for the definition ofthe dihedral angles. Energy contours increase in energy from purple through blue and yellow to red, each contour line corresponds to an energy difference of 28 kj/mol.

From the dihedral angle energy profiles, a number of candidates for local potential energy minima can be identified and individually optimised. For PCH3, this results in the energy minima shown in Table 1, with the structure of the lowest energy conformation shown in Fig. 5. PCH3 exhibits a nematic phase between 36° and 46°C [61 ], and... 

In contrast to the bond lnd bond angle energies, the dihedral angle energy is a periodic function of the dihedral angle, ... 

Because densification occurs via tire shrinkage of tliennodynamically unstable pores, densification and microstmcture development can be assessed on tire basis of tire dihedral angle, 0, fonned as a result of tire surface energy balance between tire two solid-vapour and one solid-solid interface at tire pore-grain boundary intersection [, 78, 79 and 80],... 

Figure C2.11.7. An illustration of tlie equilibrium dihedral angle, 0, fonned by tlie balance of interfacial energies at a pore-grain boundary intersection during solid-state sintering.

Fig. 10. Differences in potential energy components for the blocked alanine model (for bond length, bond angle, dihedral angle, van der Waals, and electrostatic terms, shown top to bottom) before and after the residual corrections in LIN trajectories at timesteps of 2 fs (yellow), 5 fs (red), and 10 fs (blue).

This term isassociated with the tendency of dihedral angles to have a certain n-fold symmetry and to have niiniiniim energy for the (. A-, or /ramv-conformatioii, etc. 

All properties (energy dipole moment atomic charges) and geometry parame ters (distance angle dihedral angle) can be animated or stepped through... 

The dihedral angle or torsional energy interaction in MM-t is of the general form of equation (12) on page 175 but explicitly includes n=l, 2, and 3 with a phase angle (j) =0 ... 

According to the namre of the empirical potential energy function, described in Chapter 2, different motions can take place on different time scales, e.g., bond stretching and bond angle bending vs. dihedral angle librations and non-bond interactions. Multiple time step (MTS) methods [38-40,42] allow one to use different integration time steps in the same simulation so as to treat the time development of the slow and fast movements most effectively. 

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