Special Issue on “The Application of Quantum Mechanics in Reactivity of Molecules”

by Sérgio F. Sousa
Published 2021-01-01

A QM/MM Evaluation of the Missing Step in the Reduction Mechanism of HMG-CoA by Human HMG-CoA Reductase

by Paula Mihaljević-Jurič, Sérgio F. Sousa
Published 2021-06-01

Comparing AutoDock and Vina in Ligand/Decoy Discrimination for Virtual Screening

by Tatiana F. Vieira, Sérgio F. Sousa
Published 2019-10-01

Editorial: The Chemistry of Biofilms and Their Inhibitors

by Sérgio F. Sousa, Manuel Simões, Nenad Filipović
Published 2020-08-01

Identification of New Potential Inhibitors of Quorum Sensing through a Specialized Multi-Level Computational Approach

by Fábio G. Martins, André Melo, Sérgio F. Sousa
Published 2021-04-01

A Molecular Perspective on Sirtuin Activity

by Carla S. S. Teixeira, Nuno M. F. S. A. Cerqueira, Pedro Gomes, Sérgio F. Sousa
Published 2020-11-01

An Atomic-Level Perspective of HMG-CoA-Reductase: The Target Enzyme to Treat Hypercholesterolemia

by Diana S. Gesto, Carlos M. S. Pereira, Nuno M. F. S. Cerqueira, Sérgio F. Sousa
Published 2020-08-01

Formation of Unstable and very Reactive Chemical Species Catalyzed by Metalloenzymes: A Mechanistic Overview

by Henrique S. Fernandes, Carla S. Silva Teixeira, Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira
Published 2019-07-01

<i>In Silico</i>, <i>In Vitro</i> and <i>In Cellulo</i> Models for Monitoring SARS-CoV-2 Spike/Human ACE2 Complex, Viral Entry and Cell Fusion

by Delphine Lapaillerie, Cathy Charlier, Henrique S. Fernandes, Sergio F. Sousa, Paul Lesbats, Pierre Weigel, Alexandre Favereaux, Véronique Guyonnet-Duperat, Vincent Parissi
Published 2021-02-01