RG9. Computational Biochemistry

Biochemistry, 2021, 60, 1243-1247.

Kholodar, S.A.; Finer-Moore, J.S.; Świderek, K.; Arafet, K.; Moliner, V.; M.Stroud, R.; Kohen, A.

Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog.

Article page: https://pubs.acs.org/doi/10.1021/acs.biochem.1c00063

ACS Catalysis, 2021, 11, 3575–3589.

Serrano-Aparicio, N.; Moliner, V.; Świderek, K.

Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis.

Article page: https://pubs.acs.org/doi/10.1021/acscatal.0c05313

Chemical Communications, 2021, 57, 1919-1922.

Santi, N.; Morrill, L.C.; Świderek, K.; Moliner, V.; Luk, L.Y.P.

Transfer Hydrogenations catalyzed by Streptavidin-hosted Secondary Amine Organocatalyst.

Article page: https://pubs.rsc.org/en/content/articlelanding/2021/cc/d0cc08142f#!divAbstract

Chemical Science, 2021, 12, 1433-1444 .

Arafet, K.; Serrano-Aparicio, N.; Lodola, A.; Mulholland, A.; González, F.V.; Świderek, K.; Moliner, V.

Mechanism of Inhibition of SARS-CoV-2 Mpro by N3 Peptidyl Michael Acceptor Explained by QM/MM Simulations and Design of New Derivatives with Tunable Chemical Reactivity.

Article page: https://pubs.rsc.org/en/content/articlelanding/2021/sc/d0sc06195f#!divAbstract

Physical Chemistry Chemical Physics, 2014, 16, 16629-16641.

Koenigsmann, C.; Ripollés-Sanchis, T.; Brennan, B.J.; Negre, C.F.A.; Koepf, M.; Durrell, A.C.; Milot, R.L.; Torre, J.A.; Crabtree, R.H.; Batista, V.S.; Brudvig, G.; Bisquert, J.; Schmuttenmaer, C.A.

Substitution of a hydroxamic acid anchor into the MK-2 dye for enhanced photovoltaic performance and water stability in a DSSC.

Article page: http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02405b