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The Journal of Physical Chemistry. B|May 13, 2014
Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase: a quantum mechanics-molecular mechanics modeling studyJuan A Bueren-Calabuig, Gustavo Pierdominici-Sottile, Adrian E RoitbergAnalytical Biochemistry|February 1, 2015
Applicability of fluorescence-based sensors to the determination of kinetic parameters for O₂ in oxygenasesNatali V Di Russo, Steven D Bruner, Adrian E RoitbergThe Journal of Chemical Physics|August 24, 2018
Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validationVinícius Wilian D Cruzeiro, Marcos S Amaral, Adrian E RoitbergAccounts of Chemical Research|March 29, 2014
Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materialsTammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.The Journal of Chemical Physics|July 12, 2012
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated moleculesSebastian Fernandez-Alberti, Adrian E Roitberg, Tammie Nelson, et al.Physical Chemistry Chemical Physics : PCCP|May 10, 2013
Conformational disorder in energy transfer: beyond Förster theoryTammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.The Journal of Chemical Physics|June 21, 2013
Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherenceTammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.The Journal of Physical Chemistry. A|October 24, 2009
Are current semiempirical methods better than force fields? A study from the thermodynamics perspectiveGustavo de M Seabra, Ross C Walker, Adrian E RoitbergPhysical Chemistry Chemical Physics : PCCP|June 20, 2015
Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy studyCláudio Nahum Alves, José Rogério A Silva, Adrian E RoitbergThe Journal of Physical Chemistry. B|January 8, 2015
A QM/MM free energy study of the oxidation mechanism of dihydroorotate dehydrogenase (class 1A) from Lactococcus lactisJosé Rogério A Silva, Adrian E Roitberg, Cláudio Nahum AlvesPageof 37