Article published in the Journal of Chemical Information and Modeling (Q1) highlights the scientific relevance of the work carried out at EET
Lecturer Bruno L. Victor, a member of the EET – School of Engineering and Technologies at IPLUSO, is the coordinator of a scientific paper recently published in the prestigious Journal of Chemical Information and Modeling (Q1), by the American Chemical Society, one of the leading international references in the field of drug discovery and computational modelling.
The article, entitled “Force Field and Membrane Patch Size Effects on Atomistic Models of Aquaporin-7”, is the result of a national scientific collaboration and addresses one of the central challenges of molecular modelling: the reliability and accuracy of molecular dynamics simulations applied to membrane proteins.
In this work, lecturer Bruno and his collaborators carried out a systematic study comparing different force fields and membrane sizes in simulations of the human Aquaporin-7 protein. The results demonstrate that the choice of computational model has a significant impact on the dynamic and structural properties observed, directly influencing the interpretation of the molecular mechanisms of these biological systems. Additionally, the study shows that the use of smaller membrane systems can be computationally efficient without compromising the quality of the results, contributing to the optimisation of resources in highly complex simulations.
This advancement provides practical guidance for the scientific community, with a direct impact on the development of more robust methodologies for the simulation of membrane proteins, a key element in the identification and design of new drugs targeting this type of biosystem.
The publication of this work reinforces the position of IPLUSO and its research unit at the forefront of research in molecular modelling and drug discovery, highlighting the relevance of the scientific contribution developed by lecturer Bruno L. Victor and his research group.
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