Vicent Moliner

Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M ^pro by QM/MM computational methods

Katarzyna Świderek, Vicent Moliner · Chemical Science · 2020 · 204 citations · Full text

Life Sciences, Biochemistry, Molecular Biology +17

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

Louis Y. P. Luk, J. Javier Ruiz‐Pernía, William Dawson et al. · Proceedings of the National Academy of Sciences · 2013 · 137 citations · Full text

Natural Sciences, Biochemistry, Chemistry +17

Mechanism of inhibition of SARS-CoV-2 M ^pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity

Kemel Arafet, Natalia Serrano-Aparicio, Alessio Lodola et al. · Chemical Science · 2020 · 134 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +11

Improving the QM/MM Description of Chemical Processes:  A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems

Vicent Moliner, Iñaki Tuñón · Journal of Chemical Theory and Computation · 2005 · 130 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Transition-state structural refinement with GRACE and CHARMM: Flexible QM/MM modelling for lactate dehydrogenase

Alexander J. Turner, Vicent Moliner, Ian H. Williams · Physical Chemistry Chemical Physics · 1999 · 123 citations

Natural Sciences, Biochemistry, Chemistry +17