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Journal of the American Chemical Society|June 8, 2012
Wide-open flaps are key to urease activityBenjamin P Roberts, Bill R Miller, Adrian E Roitberg, et al.Journal of Molecular Graphics & Modelling|September 10, 2013
Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: screening for novel inhibitor scaffoldsBill R Miller, Adrian E RoitbergFuture Medicinal Chemistry|October 23, 2013
Trypanosoma cruzi trans-sialidase as a drug target against Chagas disease (American trypanosomiasis)Bill R Miller, Adrian E RoitbergJournal of Computational Chemistry|May 10, 2012
Comment on "A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation"Benjamin P Roberts, Gustavo M Seabra, Adrian E Roitberg, et al.Biochemistry|November 7, 2009
Apo and nickel-bound forms of the Pyrococcus horikoshii species of the metalloregulatory protein: NikR characterized by molecular dynamics simulationsDaniel J Sindhikara, Adrian E Roitberg, Kenneth M MerzThe Journal of Physical Chemistry. A|October 6, 2009
AM1 parameters for the prediction of 1H and 13C NMR chemical shifts in proteinsDuane E Williams, Martin B Peters, Bing Wang, et al.Journal of Chemical Theory and Computation|November 26, 2015
MMPBSA.py: An Efficient Program for End-State Free Energy CalculationsBill R Miller, T Dwight McGee, Jason M Swails, et al.Journal of Chemical Theory and Computation|August 6, 2013
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit SolventPengfei Li, Benjamin P Roberts, Dhruva K Chakravorty, et al.Organic Letters|October 8, 2010
Novel acyclic diaminocarbene ligands with increased steric demand and their application in gold catalysisHwimin Seo, Benjamin P Roberts, Khalil A Abboud, et al.Biochemistry|February 17, 2009
Modulation of catalytic function by differential plasticity of the active site: case study of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidaseOzlem Demir, Adrian E RoitbergPageof 37