Galindo, J.; Fernandez-Alberti, S.; Roitberg, A. E.. Electronic Excited State-specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks The Journal of Physical Chemistry C., 2013-11-26 Abstract: Dendrimers are excellent candidates for applications in molecular devices and light harvesting where creating… Read More
Free energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli Sialidase
Pierdominici-Sottile, G.; Palma, J.; Roitberg, A. E.. Free energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli Sialidase Proteins: Structure, Function and Bioinformatics, 2013-10-17 Abstract: Trypanosoma rangeli’s sialidase (TrSA) and Trypanosoma cruzi’s trans-sialidase (TcTS) are members… Read More
Electronic delocalization in coordination polymers based on bimetallic carboxylates
Castro, M. A.; Roitberg, A. E.; Cukiernik, F. D. . Electronic delocalization in coordination polymers based on bimetallic carboxylates Journal of Theoretical Chemistry and Computation., 2013-04-29 Abstract: Computational methods (DFT at the B3LYP, PBE0 and m06 levels, MO fragments decomposition,… Read More
Crown-complexation of protonated amino acids: influence on IRMPD spectra
Stedwell, C. N.; Galindo, J. F.; Gulyuz, K.; Roitberg, A. E.; Polfer, N. C.. Crown-complexation of protonated amino acids: influence on IRMPD spectra Journal of Physical Chemistry A., 2012-08-14 Abstract: We report infrared multiple photon dissociation (IRMPD) spectra for a… Read More
pH-replica exchange Molecular Dynamics in proteins using a discrete protonation method.
Sabri Dashti, D.; Meng, Y.; Roitberg, A. E.. pH-replica exchange Molecular Dynamics in proteins using a discrete protonation method. Journal of Physical Chemistry B., 2012-06-13 Abstract: Protonation equilibria in biological molecules modulates structure, dynamics, and function. A pH-replica exchange molecular… Read More
Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (HREMD) Simulations
Meng, Yilin; Dashti, Danial Sabri; Roitberg, Adrian E.. Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (HREMD) Simulations Journal of Chemical Theory and Computation, 2011-07-28 Abstract: Alchemical free energy calculations play a very important role in the… Read More
Electronic Spectra of the Nanostar Dendrimer: Theory and Experiment.
Palma, Julio L.; Atas, Evrim; Hardison, Lindsay; Marder, Todd B.; Collings, Jonathan C.; Beeby, Andrew; Melinger, Joseph S.; Krause, Jeffrey L.; Kleiman, Valeria D.; Roitberg, Adrian E.. Electronic Spectra of the Nanostar Dendrimer: Theory and Experiment. Journal of Physical Chemistry… Read More
Exchange Often and Properly in Replica Exchange Molecular Dynamics.
Sindhikara, Daniel J.; Emerson, Daniel J.; Roitberg, Adrian E.. Exchange Often and Properly in Replica Exchange Molecular Dynamics. Journal of Chemical Theory and Computation., 2010-07-28 Abstract: Previous work by us showed that in replica exchange molecular dynamics, exchanges should be… Read More
Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency C-C Bonds.
Fernandez-Alberti, S.; Kleiman, Valeria D.; Tretiak, S.; Roitberg, Adrian E.. Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency C-C Bonds. Journal of Physical Chemistry Letters., 2010-09-02 Abstract: Excited-state nonadiabatic molecular dynamics is used to study energy transfer… Read More
pH-Dependent Mechanism of Nitric Oxide Release in Nitrophorins 2 and 4.
Swails, Jason M.; Meng, Yilin; Walker, F. Ann; Marti, Marcelo A.; Estrin, Dario A.; Roitberg, Adrian E.. pH-Dependent Mechanism of Nitric Oxide Release in Nitrophorins 2 and 4. Journal of Physical Chemistry B., 2009-01-22 Abstract: Nitrophorins are NO carrier proteins… Read More