How structural features observed computationally is connected to excitation-wavelength dependent kinetics observed experimentally remains as one of the unanswered fundamental questions in the field of ionic *** utiliz...
详细信息
How structural features observed computationally is connected to excitation-wavelength dependent kinetics observed experimentally remains as one of the unanswered fundamental questions in the field of ionic *** utilizing molecular dynamics simulation methods and by building a number of approximated models simplifying the complex electrostatic interactions in ionic liquids,we are able to discover the structural origin of the energetic
Using an example of a platform chemical 3-hydroxypropionic acid,we comprehensively illustrate a general process of fitting all-atom molecular mechanics force field parameters based on quantum mechanical calculations a...
详细信息
Using an example of a platform chemical 3-hydroxypropionic acid,we comprehensively illustrate a general process of fitting all-atom molecular mechanics force field parameters based on quantum mechanical calculations and experimental thermodynamic *** common organic molecules with free dihedral rotations,the present force field format is comprised of the usual bond stretching,angle bending,proper and improper dihedral rotation,and 1-4 scaling pair *** extra format of 1-n scaling pair interaction is introduced when a specific intramolecular rotation is strongly *** detail how the determination of all intramolecular force field parameters can be decoupled by systematically generating characteristic *** intermolecular Van der Waals parameters are initially taken from the literature data but adjusted to obtain a better agreement between the molecular dynamics simulation results and the experimental *** randomly choosing the molecular configurations from molecular dynamics simulation and comparing their energies computed from force field parameters and quantum mechanics,the force field parameters can be verified *** introduced systematic approach can be applied to force field development for organic molecules with special functional groups for which no suitable molecular mechanics parameters in the current force field are available.[1]We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional *** rewriting the Fourier part of the summation formula of the original Ewald2D expression with an explicit order N2 complexity to a closed form Fourier integral,we find that both the previously developed electrostatic layer correction term and the boundary correction term naturally arise from the expression of a rigorous trapezoidal summation of the Fourier integral *** derive the exact corrections to the
暂无评论