个人简介

Licenciado, Universidad de Buenos Aires, 1987 Ph.D., University of Illinois at Chicago, 1992

研究领域

Physical

Quantum Mechanics, Statistical Mechanics, Molecular Dynamics, Biomolecular Systems His main research interest is in accurate calculations of biologically relevant molecular systems and processes using proven methods from Quantum Mechanics, Statistical Mechanics and Molecular Dynamics. He is also interested in advanced visualization.

近期论文

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Catalytic mechanism of L,D-Transpeptidase 2 from Mycobacterium tuberculosis described by a computational approach: Insights for the design of new antibiotics drugs Silva, J.; Roitberg, A.; Alves, C..Journal of Chemical Modeling and Information. doi: 10.1021/ci5003069. (2014) •Fitting of dihedral terms in classical force fields as an analytical linear least square problem Hopkins, C.; Roitberg, A. E..Journal of Chemical Information and Modeling. 54, 1978. (2014) Signature of nonadiabatic coupling in excited-state vibrational modes Soler, M. A.; Nelson, T.; Roitberg, A. E.; Tretiak, S.; Fernandez-Alberti, S..Journal of Physical Chemistry A. doi: 10.1021/jp503350k (2014) Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic conjugated Materials Nelson, T; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S..Accounts of Chemical Research. 47, 1155. (2014) Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase: A QM/MM modeling study Bueren-Calabuig, J.; Pierdomini-Sottile, G.; Roitberg, A. E..Journal of Physical Chemistry B. 118, 5807. (2014) Multi-dimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide Bergonzo, C.; Henriksen, N.; Roe, D.; Swails, J.; Roitberg, A. E.; Cheatham III, T. Journal of Chemical Theory and Computation. 10, 492. (2014) •Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation Swails, J.; York, D.; Roitberg, A. E. Journal of Chemical Theory and Computation. 10, 1341. (2014) •Electronic Excited State-specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks Galindo, J.; Fernandez-Alberti, S.; Roitberg, A. E..The Journal of Physical Chemistry C. 117, 26517. (2013) Trypanosoma cruzi trans-sialidase as a drug target against Chagas’ disease (American trypanosomiasis) Miller III, B. R.; Roitberg, A. E. Future Medicinal Chemistry, 5, 1889. (2013) Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica Positioning Sabri-Dashti, D.; Roitberg, A. E. Journal of Chemical Theory and Computation. 9, 4692. (2013) Photosensitization of Single Crystal ZnO by a Conjugated Polyelectrolyte Designed to Avoid Aggregation Zhu, X.; Nepomnyashchii, A.; Roitberg, A. E.; Parkinson, B.; Schanze, K. Journal of Physical Chemistry Letters. 4, 3216. (2013) •Artifacts Due to Trivial Unavoided Crossings in the Modeling of Photoinduced Energy Transfer Dynamics in Extended Conjugated Molecules Nelson,T.; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S. Chem. Phys. Letters. 590, 208. (2013) •Free energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli Sialidase Pierdominici-Sottile, G.; Palma, J.; Roitberg, A. E. Proteins: Structure, Function and Bioinformatics. 82, 424. (2013) •AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in complex environments: Development and Testing Liang, S.; Roitberg, A. E. Journal of Chemical Theory and Computation. 9, 4470. (2013) •Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: screening for novel inhibitor scaffolds Miller, III, B. R.; Roitberg, A. E. Journal of Molecular Graphics and Modelling. 45, 84. (2013) Nonadiabatic Excited-State Molecular Dynamics: Treatment of Electronic Decoherence Nelson, T.; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S. Journal of Chemical Physics. 138, 2244111. (2013) •Conformational Disorder in Energy Transfer: Beyond Forster Theory Nelson, T.; Fernandez-Alberti, S.; Roitberg, A. E.; Tretiak, S. Physical Chemistry Chemical Physics. 15, 9245. (2013) •Electronic delocalization in coordination polymers based on bimetallic carboxylates Castro, M. A.; Roitberg, A. E.; Cukiernik, F. D. Journal of Theoretical Chemistry and Computation. 9, 2609. (2013). •Kinetics and computational studies of ligand migration in Nitrophorin 7 and its D1-3 mutant Oliveira, A.; Allegri, A.; Bidon-Chanal, A.; Knipp, M.; Roitberg, A. E.; Abbruzzetti, S.; Viappiani, C.; Luque, F. J. BBA - Proteins and Proteomics. 1824, 1711. (2013). Structures of biomolecular ions in the gas phaseprobed by infrared light sources Stedwell, C. N.; Galindo, J. F.; Roitberg, A. E.; Polfer, N. C. Annual Reviews of Analytical Chemistry. 6, 267. (2013).