Articles

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

4.927

2022


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

5.191

2022


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

3.545

2022


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 silicoin 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