Sentence examples for optimized potential for from inspiring English sources

We discuss the parameter space of the optimized potential for the periodic Coulomb potential.

The Optimized Potential for Liquid Simulations (OPLS) all atom force field (Jorgensen et al., 1996) is uniformly utilized within the Q-MOL program.

We have also evaluated how well the empirical MD simulations with the all-atom optimized potential for liquid MD simulations (OPLS-AA) and the coarse-grained united atom (UA) potential concur with the DFT results.

All computations are surveyed by quantum mechanics and molecular mechanics (MM /Monte Carlo simulation (in various force fields such as MM+, assisted model building with energy refinement, and optimized potential for liquid simulations) in various temperatures, and their results are achieved in gas phase, water solvent, and methanol solvent, respectively.

Transition metal ferrites such as CoFe2O4, possessing a large magnetostriction coefficient and high Curie temperature (Tc > 600 K), are excellent candidates for creating magnetic order at the nanoscale and provide a pathway to the fabrication of uniform particle-matrix films with optimized potential for magnetoelectric coupling.

With the use of molecular mechanics (MM /Monte Carlo (MC) simulation (in various force fields such as MM+, assisted model building with energy refinement (AMBER), and optimized potential for liquid simulations (OPLS)), the interaction of cytarabine with zigzag (5, 0) carbon nanotube was studied.

Optimized potentials for liquid simulations all-atom force field.

After assigning charge and protonation state, finally energy was minimized with Root Mean Square Deviation (RMSD) value of 0.30 Å using Optimized Potentials for Liquid Simulations-2005 Simulations-2005 OPLS-2005 OPLS-2005

These were initially treated with LigPrep [41], implemented on the graphical user interface of the Maestro software package [42], using the Optimized Potentials for Liquid Simulations (OPLS) forcefield [43, 44, 45].

Before performing HTVS, hydrogen atoms and charges were added to the crystal structure of 1PEX and then the complex was submitted to a series of restrained, partial minimizations using the optimized potentials for liquid simulations all-atom (OPLS-AA) force field [24].

The energy is calculated by using a standard force field to describe the potential energy of a particular molecular system, known as the optimized potentials for liquid simulations OPLS-20055) [ 75].