i Tian; Christopher J. Martinez; Wendy D. Graham; Syewoon Hwang.. Statistical downscaling multi-model forecasts for seasonal precipitation and surface temperature over southeastern USA Journal of Climate, 2014-09-15 Abstract: This study compared two types of approaches to downscale seasonal precipitation (P)… Read More
Synthesis and Structure of the First Bridgehead Silylium Ion
Rudolf J. Wehmschulte,*, Kenneth K. Laali, Gabriela L. Borosky, and Douglas R. Powell. Synthesis and Structure of the First Bridgehead Silylium Ion Organometallics dx.doi.org/10.1021/om5003792 |, 2014-05-07 Abstract: We report the first successful synthesis of the long-sought arene-solvated bridgehead silylium ion… Read More
Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation
Swails, J.; York, D.; Roitberg, A. E.. Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation Journal of Chemical Theory and Computation., 2014-02-05 Abstract: By utilizing Graphics Processing Units, we show that… Read More
Electronic Excited State-specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks
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