[Seminar] Molecular Dynamics simulations: from model systems to biotechnological applications

Title: Molecular Dynamics simulations: from model systems to biotechnological applications

Speaker: Hugo Filipe, from Instituto Politécnico da Guarda

Abstract:Computational simulations of biological and biomolecular systems have clearly assumed a fundamental role in the scientific and technological systems worldwide. This type of studies contributes to the advance of scientific knowledge in many fronts, complementing
experimental data with computational detail, predicting the behavior of specific systems
before their experimental implementation, and simulating other systems that are extremely difficult to test experimentally. In this presentation, I will describe some works where molecular dynamics (MD) simulations were applied to different biomolecular systems addressing the interaction of drug-like molecules and natural compounds with models of biological membranes, giving insights on possible activity mechanisms [1, 2, 3, 4, 5]. On a different perspective, MD simulations were also used to study the biotechnological application of enzymes for the recycling of waste cooking oils [6, 7]. Other examples of biotechnological applications will also be discussed.

References:

[1] Filipe, et al.; J. Phys. Chem. B 2014, 118 (13), 3572-3581.
[2] Filipe, et al.; Free Radical Biol. Med. 2018, 115, 232-245.
[3] de Granada-Flor, et al.; Chemical Communications 2019, 55 (12), 1750-1753.
[4] Oliveira, et al.; Molecules 2023, Accepted for publication.
[5] Moreno, et al.; Pharmaceutics 2023, 15 (1), 174. [6] Filipe, et al.; J. Chem. Theory Comput. 2020, 16 (7), 4734-4743.
[7] Filipe, et al.; Soft Matter 2021, 17 (30), 7086-7098.