|Title||Computer Simulations Provide Guidance for Molecular Medicine Through Insights on Dynamics and Mechanisms at the Atomic Scale|
|Publication Type||Conference Paper|
|Year of Publication||2020|
|Editor||Van Toi V, Le TQuoc, Ngo HThanh, Nguyen T-H|
|Conference Name||7th International Conference on the Development of Biomedical Engineering in Vietnam (BME7)|
|Keywords||Model building, molecular dynamics, Molecular mechanisms of disease|
Computer simulations provide crucial insights and rationales for the design of molecular approaches in medicine. Several case studies illustrate how molecular model building and molecular dynamics simulations of complex molecular assemblies such as membrane proteins help in that process. Important aspects relate to build relevant molecular models with and without a crystal structure, to model membrane aggregates, then to link (dynamic) models to function, and finally to understand key disease-triggering phenomena such as aggregation. Through selected examples—including key signaling pathways in neurotransmission—the links between a molecular-level understanding of biological mechanisms and original approaches to treat disease conditions will be illuminated. Such treatments may be symptomatic, e.g. by better understanding the function and pharmacology of macromolecular key players, or curative, e.g. through molecular inhibition of disease-inducing molecular processes.