Senior Researcher
Academic category:
Professor (Catedràtic Universitari)Contact Information:
Office:
TC1219DDWorkphone:
964728084E-mail:
moliner@uji.esAddress:
Institute of Advanced Materials (INAM)Universitat Jaume I
12006 Castelló
Spain
Researcher information:
Personal website:
http://www.biocomp.uji.es/home.htmlResearcher ID: http://www.researcherid.com/rid/D-5499-2015
Google scholar: https://scholar.google.es/citations?user=PAJzmMUAAAAJ
Publications
2023
Angewandte Chemie International Edition,
2023,
Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Journal of Chemical Informatics and Modeling,
2023,
Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer’s Disease.
2022
ACS Catalysis,
2022,
12,
698-708.
Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations.
Int. J. Mol. Sci.,
2022,
23,
300.
Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach.
Chemical Science,
2022,
13,
4779.
Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases.
ACS Catalysis,
2022,
12,
14667–14678.
Glycoside Hydrolase Catalysis: Do Substrates and Mechanism-Based Covalent Inhibitors React via Matching Transition States?.
2021
Top Catalysis,
2021,
1-12.
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism.
ACS Catalysis,
2021,
11,
10383-10393.
Fundamental Insight into Glycoside Hydrolase-Catalyzed Hydrolysis of the Universal Koshland Substrates–Glycopyranosyl Fluorides.
Chemical Science,
2021,
12,
13686-13703.
Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding.
Journal of Chemical Informatics and Modeling,
2021,
61,
4582–4593.
Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations.