Abstract
It is proposed that in molecular mechanics calculation points belonging to various stable or meta-stable conformers are mixed up and form fractal structures in conformation space. The calculation results show the following two phenomena: (i) Two levels of structure with fractal feature were observed. Around the conformer without mirror symmetry, points belonging to the conformer and its enantiomer are mixed up and form the first level of fractal structure; on the boundary of the attractive basin of each attractor, points belonging to different attractors form the second level of fractal structure. (ii) The variation of molecular mechanics parameters will influence the structure and area of each attractive basin significantly. The above phenomena may become the basis of a new method for solving the troublesome multi-minimum-point problem in molecular mechanics calculation.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
