2022
20
A Molecular Mechanics Energy Partitioning Software for Biomolecular Systems
Fernandes, H. S., Cerqueira, N. M. F. S. A., Sousa, S. F., Melo, A.
Molecules
19
Selection of Bis-Indolyl Pyridines and Triphenylamines as New Inhibitors of SARS-CoV-2 Cellular Entry by Modulating the Spike Protein/ACE2 Interfaces
Lapaillerie, D., Charlier, C., Guyonnet-Dupérat, V., Murigneux, E., Fernandes, H. S., Martins, F. G., Magalhães, R. P., Vieira, T.F., Richetta, C., Subra, F., Lebourgeois, S., Charpentier, C., Descamps, D., Visseaux, B., Weigel, P., Favereaux, A., Beauvineau, C., Buron, F., Teulade-Fichou, M-P., Routier, S., Gallois-Montbrun, S., Meertens, L., Delelis, O., Sousa, S. F., Parissi, V.
Antimicrobial Agents and Chemotherapy
18
Zn(II) complexes with thiazolyl-hydrazones: structure, intermolecular interactions, photophysical properties, computational study and anticancer activity
Araškov, J., Višnjevac, A., Popović, J., Blagojević, V., Fernandes, H. S., Sousa, S., Novakovic, I., Padrón, J. M. M., Hollo, B., Monge, M., Rodriguez-Castillo, M., López-de-Luzuriaga, J. M., Filipović, N. R., Todorović, T. R.
CrystEngComm
17
Study of the anticancer potential of Cd complexes of selenazoyl-hydrazones and their sulphur isosters
Marković S.B., Maciejewska N., Olszewski M., Višnjevac A., Puerta A., Padrón J.M., Novaković I., Kojić S., Fernandes H.S., Sousa S.F., Ramotowska S., Chylewska A., Makowski M., Todorović T.R., and Filipović N.R.
European Journal of Medicinal Chemistry
16
Development of Neuropeptide Y and Cell-Penetrating Peptide MAP Adsorbed onto Lipid Nanoparticle Surface
Silva S., Marto J., Gonlaves L.M., Fernandes H.S., Sousa S.F., Almeida A.J., and Vale N.
Molecules
15
The critical role of Asp206 stabilizing residues on the catalytic mechanism of the Ideonella sakaiensis PETase
Magalhães R.P., Fernandes H.S., and Sousa S.F.
Catalysis Science & Technology
2021
14
The milk-derived lactoferrin inhibits V-ATPase activity by targeting its V1 domain
Santos-Pereira C., Rocha J.F., Fernandes H.S., Rodrigues L.R., Côrte-Real M., and Sousa S.F.
International Journal of Biological Macromolecules
13
New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach
Fernandes H.S., Sousa S.F., and Cerqueira N.M.F.S.A.
Molecular Diversity
12
Developing and Using BioSIM-AR, an Augmented Reality Program to Visualize and Learn about Chemical Structures in a Virtual Environment on Any Internet-Connected Device
Fernandes H.S., Cerqueira N.M.F.S.A., and Sousa S.F.
Journal of Chemical Education
11
In silico, in vitro and in cellulo models for monitoring SARS-CoV-2 spike/human ACE2 complex, viral entry and cell fusion
Lapaillerie D., Charlier C., Fernandes H.S., Sousa S.F., Lesbats P., Weigel P., Favereaux A., Guyonnet-Dupérat V., and Parissi V.
Viruses
10
LegionellaDB – A Database on Legionella Outbreaks
Gonçalves I.G., Fernandes H.S., Melo A., Sousa S.F., Simões L.C., and Simões M.
Trends in Microbiology
9
The complete catalytic mechanism of Xanthine Oxidase: a computational study
Ribeiro P.M.G., Fernandes H.S., Maia L.B., Sousa S.F., Moura J.G., Cerqueira N.M.F.S.A.
Inorganic Chemistry Frontiers
2020
8
The Biofilms Structural Database
Magalhães R.P., Vieira T.F., Fernandes H.S., Melo A., Simões M., and Sousa S.F.
Trends in Biotechnology
7
Modelling Enzymatic Mechanisms with QM/MM Approaches: Current Status and Future Challenges
Magalhães R.P., Fernandes H.S., and Sousa S.F.
Israel Journal of Chemistry
2019
6
VMD Store – a VMD Plugin to Browse, Discover, and Install VMD Extensions
Fernandes H.S., Sousa S.F., and Cerqueira N.M.F.S.A.
Journal of Chemical Information and Modeling
5
Formation of Unstable and very Reactive Chemical Species Catalyzed by Metalloenzymes: A Mechanistic Overview
Fernandes H.S., Teixeira C.S.S., Sousa S.F., and Cerqueira N.M.F.S.A.
Molecules
2018
4
The catalytic mechanism of the Serine Hydroxymethyltransferase – a computational ONIOM QM/MM study
Fernandes H.S., Ramos M.J., and Cerqueira N.M.F.S.A.
ACS Catalysis
3
molUP: a VMD plugin to handle QM and ONIOM calculations using the Gaussian software
Fernandes H.S., Ramos M.J., and Cerqueira N.M.F.S.A.
Journal of Computational Chemistry
2017
2
The catalytic mechanism of the PLP-dependent enzyme, histidine decarboxylase: a computational study
Fernandes H.S., Ramos M.J., and Cerqueira N.M.F.S.A.
Chemistry – a European Journal
1
Amino Acid Deprivation Using Enzymes as a Targeted Therapy for Cancer and Viral Infections
Fernandes H.S., Teixeira C.S.S., Fernandes P.A., Ramos M.J., and Cerqueira N.M.F.S.A.
Expert Opinion on Therapeutic Patents
: Impact Factor