Abstract

Molecular simulation is increasingly demonstrating its practical value in the investigation of biological systems. Computational modelling of biomolecular systems is an exciting and rapidly developing area, which is expanding significantly in scope. A range of simulation methods has been developed that can be applied to study a wide variety of problems in structural biology and at the interfaces between physics, chemistry and biology. Here, we give an overview of methods and some recent developments in atomistic biomolecular simulation. Some recent applications and theoretical developments are highlighted. The ever-increasing number of tumor-associated antigens has provided a major stimulus for the development of therapeutic peptides vaccines. Tumor-associated peptides can induce high immune response rates and have been developed as vaccines for several types of solid tumors, and many are at various stages of clinical testing. MAGED4B, a melanoma antigen, is overexpressed in oral squamous cell carcinoma (OSCC) and this expression promotes proliferation and cell migration. In previous scientifc projects it has also been identified that 9 short peptides derived from MAGED4B protein are restricted in binding to the HLA subtypes common in the Asian population (HLA-A2, A11, and A24). As a result, we here discovered for the first time the GENEA-Immunomagetor-45700d utilizing the In silico rational Biomolecular simulation and modelling: status, progress and prospects identifications of a immunogenic MAGED4B peptide-mimetic pharmacophoric robust agent as a potential fragment-library derived drug-compound comprising vaccine mimic annotated properties in oral cancer immunotherapies.

Keywords

genetic-algorithm;(meta)-ensembles-approachbinary-classification;ligand-baseddrug-design;MAGED4B;oral cancer immunotherapies; Biomolecular simulation; modelling; status; progress; prospects;Rationally; in silico Identification; immunogenic MAGED4B; peptide-mimetic pharmacophoric; robust agent; potential fragment-library; drug-compound; comprising vaccine mimic; annotated properties; oral cancer immunotherapies;