2023
Angewandte Chemie International Edition,
2023,
de Santos, G.; González-Benjumea, A.; Fernandez-Garcia, A.; Aranda, C.; Wu, Y.; But, A.; Molina-Espeja, P.; Maté, M.; Gonzalez-Perez, D.; Zhang, W.; Kiebist, J.; Scheibner, K.; Hofrichter, M.; Świderek, K.; Moliner, V.; Sanz-Aparicio, J.; Hollmann, F.; Gutiérrez, A.; Alcalde, M.
Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.
Journal of Chemical Informatics and Modeling,
2023,
Movilla, S.; Martí, S.; Roca, M.; Moliner, V.
Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer’s Disease.
2022
Pharmaceuticals,
2022,
15,
531.
Serrano-Aparicio, N.; Ferrer, S.; Świderek, K.
Covalent Inhibition of the Human 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies.
ACS Catalysis,
2022,
12,
698-708.
Martí, S.; Arafet, K.; Lodola, A.; Mulholland, A.J.; Świderek, K.; Moliner, V.
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.
Silva, J.R.A.; Urban, J.; Araújo, E.; Lameira, J.; Moliner, V.; Alves, C.N.
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.
Galmés, M.À.; Nödling, A.R.; He, K.; Luk, L.Y.P.; Świderek, K.; Moliner, V.
Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases.
ACS Catalysis,
2022,
12,
14667–14678.
Akintola, O.; Farren-Dai, M.; Ren, W.; Bhosale, S.; Britton, R.; Świderek, K.; Moliner, V.; Bennet, A.J.
Glycoside Hydrolase Catalysis: Do Substrates and Mechanism-Based Covalent Inhibitors React via Matching Transition States?.
2021
Top Catalysis,
2021,
1-12.
Serrano-Aparicio, N.; Świderek, K.; Tuñón, I.; Moliner, V.; Bertran, J.
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism.
ACS Catalysis,
2021,
11,
10383-10393.
Farren-Dai, M.; Sannikova, N.; Świderek, K.; Moliner, V.; Bennet, A.J.
Fundamental Insight into Glycoside Hydrolase-Catalyzed Hydrolysis of the Universal Koshland Substrates–Glycopyranosyl Fluorides.
Chemical Science,
2021,
12,
13686-13703.
Chan, H.T.H.; Moesser, M.A.; Walters, R.K.; Malla, T.R.; Twidale, R.M.; John, T.; Deeks, H.M.; Johnston-Wood, T.; Mikhailov, V.; Sessions, R.B.; Dawsonl, W.; Saleh, E.; Lukacik, P.; Strain-Damerell, C.; Owen, C.D.; Nakajima, T.; Świderek, K.; Lodola, A.; Moliner, V.; Glowacki, D.R.; Spencer, J.; Walsh, M.A.A.; Schofield, .J.; Genovese, L.; Shoemark, D.K.; Mulholland, A.J.; Duarte, F.; Morris, G.M.
Discovery of SARS-CoV-2 Mpro Peptide Inhibitors from Modelling Substrate and Ligand Binding.
Journal of Chemical Informatics and Modeling,
2021,
61,
4582–4593.
Movilla, S.; Martí, S.; Roca, M.; Moliner, V.
Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations.
ACS Catalysis,
2021,
11,
11806–11819.
Serrano-Aparicio, N.; Moliner, V.; Świderek, K.
On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome.
Org. Biomol. Chem.,
2021,
19,
10424-10431.
Nödling, A.R.; Santi, N.; Castillo, R.; Lipka-Lloyd, M.; Jin, Y.; Morrill, L.C.; Swiderek, K.; Moliner, V.; Luk, L.Y.P.
The role of streptavidin and its variants in catalysis by biotinylated secondary amines..
Journal of Chemical Informatics and Modeling,
2021,
61,
3604–3614.
Galmés, M.À.; Świderek, K.; Moliner, V.
Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides.
ACS Catalysis,
2021,
11,
8635–8644.
Galmés, M.À.; Nödling, A.R.; Luk, L.; Świderek, K.; Moliner, V.
Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes.
Journal of Chemical Informatics and Modeling,
2021,
61,
3041–3051.
Boneta, S.; Arafet, K.; Moliner, V.
QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate.
PROTEINS: Structure, Function and Bioinformatics,
2021,
1-13.
da Costa, C.Henrique S.; Santos, A.M. dos; Alves, C.audioNahum; Martí, S.; Moliner, V.; Santana, K.; Lameira, J.
Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding.
ACS Catalysis,
2021,
11,
8211–8225.
Glanowski, M.; Wójcik, P.; Procner, M.; Borowski, T.; Lupa, D.; Mielczarek, P.; Oszajca, M.; Moliner, V.; Świderek, K.; Bojarski, A.J.; Szaleniec, M.
Enzymatic Δ1-Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism.
Journal of Computational Chemistry,
2021,
42,
447–457.
Martí, S.
QMCube (QM3): An all-purpose suite for multiscale QM/MM calculations.
Chemical Communications,
2021,
57,
5306–5309.
De Raffele, D.; Martí, S.; Moliner, V.
A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody.
