Ricardo A. Mata - researchr alias

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Viewing Publication 1 - 10 from 10

2023

The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on CatalysisJon Uranga, Ricardo A. Mata. jcisd, 63(10):3118-3127, May 2023. [doi]

Z-matrix coordinates - The chemcoord libraryOskar Weser, Björn Hein-Janke, Ricardo A. Mata. jcc, 44(5):710-726, February 2023. [doi]

2021

Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S ProteasomeJon Uranga, Lukas Hasecke, Jonny Proppe, Jan Fingerhut, Ricardo A. Mata. jcisd, 61(4):1942-1953, 2021. [doi]

2017

Efficient parallelization of perturbative Monte Carlo QM/MM simulations in heterogeneous platformsSebastião Miranda, Jonas Feldt, Frederico Pratas, Ricardo A. Mata, Nuno Roma, Pedro Tomás. ijhpca, 31(6):499-516, 2017. [doi]

Visualizing dispersion interactions through the use of local orbital spacesAxel Wuttke, Ricardo A. Mata. jcc, 38(1):15-23, 2017. [doi]

2014

Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energiesPaulius Mikulskis, Daniela Cioloboc, Milica Andrejic, Sakshi Khare, Joakim Brorsson, Samuel Genheden, Ricardo A. Mata, Pär Söderhjelm, Ulf Ryde. jcamd, 28(4):375-400, 2014. [doi]

2013

Accelerating the Computation of Induced Dipoles for Molecular Mechanics with Dataflow EnginesFrederico Pratas, Diego Oriato, Oliver Pell, Ricardo A. Mata, Leonel Sousa. fccm 2013: 177-180 [doi]

2012

Atomdroid: A Computational Chemistry Tool for Mobile PlatformsJonas Feldt, Ricardo A. Mata, Johannes M. Dieterich. jcisd, 52(4):1072-1078, 2012. [doi]

Computation of Induced Dipoles in Molecular Mechanics Simulations Using Graphics ProcessorsFrederico Pratas, Leonel Sousa, Johannes M. Dieterich, Ricardo A. Mata. jcisd, 52(5):1159-1166, 2012. [doi]

2010

Iterative induced dipoles computation for molecular mechanics on GPUsFrederico Pratas, Ricardo A. Mata, Leonel Sousa. asplos 2010: 111-120 [doi]

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