Towards diagnostic and therapeutic avenues against SARS-CoV-2 by combining CryoEM and molecular simulations
FEBS Open Bio
; 12:75-76, 2022.
Article
in English
| EMBASE | ID: covidwho-1976634
ABSTRACT
Molecular simulations have been instrumental in identifying the structure-function relationships of biomolecules in the atomic level as well as providing a means for structure-based drug discovery, thereby explaining and guiding experimental findings. The increase in computational power, the new physics and machine-learning-based algorithms is significantly driving the boost in the field and gives access to addressing biomolecular phenomena of increasing length and timescales. In this talk I will discuss examples where using state-of-the-art integrative structural biology methods that inject Cryo-EM experimental data into the simulation, we can reveal accurate protein-functional dynamics of the SARS-CoV-2 spike protein in an atomistic level. In this way we can a) reveal virus vulnerabilities by identifying cryptic binding sites exposed during the S protein conformational transition related to the recognition to the host cell and b) provide with the molecular motion and energetics of protein-antibody complexes which enables to suggest mutations that increase the spike-antibody affinity. These predictions are validated in further CryoEM experiments.
endogenous compound; virus spike protein; antibody affinity; binding site; conference abstract; conformational transition; controlled study; cryoelectron microscopy; host cell; molecular recognition; motion; nonhuman; prediction; Severe acute respiratory syndrome coronavirus 2; simulation; spike; vulnerability
Full text:
Available
Collection:
Databases of international organizations
Database:
EMBASE
Language:
English
Journal:
FEBS Open Bio
Year:
2022
Document Type:
Article
Similar
MEDLINE
...
LILACS
LIS