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Journal of Chemical Theory and Computation|January 8, 2019
Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular DynamicsVinícius Wilian D Cruzeiro, Adrian E RoitbergJournal of the American Chemical Society|September 19, 2002
All-atom structure prediction and folding simulations of a stable proteinCarlos Simmerling, Bentley Strockbine, Adrian E RoitbergThe Journal of Chemical Physics|January 22, 2008
Exchange frequency in replica exchange molecular dynamicsDaniel Sindhikara, Yilin Meng, Adrian E RoitbergThe Journal of Physical Chemistry. B|February 16, 2007
Coupling of replica exchange simulations to a non-Boltzmann structure reservoirAdrian E Roitberg, Asim Okur, Carlos SimmerlingAccounts of Chemical Research|August 8, 2014
Using quantum mechanical approaches to study biological systemsKenneth M MerzJournal of Chemical Theory and Computation|May 15, 2010
Limits of Free Energy Computation for Protein-Ligand InteractionsKenneth M MerzThe Journal of Physical Chemistry. B|October 24, 2014
pH-REMD simulations indicate that the catalytic aspartates of HIV-1 protease exist primarily in a monoprotonated stateT Dwight McGee, Jesse Edwards, Adrian E RoitbergProteins|September 4, 2013
Free-energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli sialidaseGustavo Pierdominici-Sottile, Juliana Palma, Adrian E RoitbergThe Journal of Physical Chemistry. B|July 2, 2019
pH-Dependent Conformational Changes Due to Ionizable Residues in a Hydrophobic Protein Interior: The Study of L25K and L125K Variants of SNaseAnkita Sarkar, Pancham Lal Gupta, Adrian E RoitbergScientific Data|December 20, 2017
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic moleculesJustin S Smith, Olexandr Isayev, Adrian E RoitbergPageof 37