Machine learning model for fast prediction of the natural frequencies of protein molecules.

ABSTRACT: Natural vibrations and resonances are intrinsic features of protein structures and enable differentiation of one structure from another. These nanoscale features are important to help to understand the dynamics of a protein molecule and identify the effects of small sequence or other geometric alterations that may not cause significant visible structural changes, such as point mutations associated with disease or drug design. Although normal mode analysis provides a powerful way to accurately extract the natural frequencies of a protein, it must meet several critical conditions, including availability of high-resolution structures, availability of good chemical force fields and memory-intensive large-scale computing resources. Here, we study the natural frequency of over 100 000 known prot

SUBMITTER: Qin Z 

PROVIDER: S-EPMC9053087 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature