• Publications
  • Influence
QM/MM Molecular Dynamics Study of the Galactopyranose → Galactofuranose Reaction Catalysed by Trypanosoma cruzi UDP-Galactopyranose Mutase
The enzyme UDP-Galactopyranose Mutase (UGM) catalyses the conversion of galactopyranose into galactofuranose. It is known to be critical for the survival and proliferation of several pathogenicExpand
  • 5
  • 1
  • PDF
Nature of ColorDiversity in Phenylenevinylene-BasedPolymorphs
In this work we present a joint experimental and theoretical study of the light emitting properties of (E,E)-2,5-dimethoxy-1,4-bis[2-(4-carboxylatestyryl)]benzene, a phenylenevinylene (PV, from now...
  • 2
  • 1
Crown complexation of protonated amino acids: influence on IRMPD spectra.
We report infrared multiple photon dissociation (IRMPD) spectra for a series of crown-adducted, protonated amino acids, generated by electrospray ionization. The tight chelation of 18-crown-6 on theExpand
  • 16
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important whenExpand
  • 18
tRNA structure from a graph and quantum theoretical perspective.
One of the objectives of theoretical biochemistry is to find a suitable representation of molecules allowing us to encode what we know about their structures, interactions and reactivity.Expand
  • 12
Enhancement in Organic Photovoltaic Efficiency through the Synergistic Interplay of Molecular Donor Hydrogen Bonding and π‐Stacking
For organic photovoltaic (OPV) cells based on the bulk heterojunction (BHJ) structure, it remains challenging to rationally control the degree of phase separation and percolation within blends ofExpand
  • 15
Electronic Excited State Specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks
Dendrimers are excellent candidates for applications in molecular devices and light harvesting where creating an energy gradient is crucial. Poly(phenylene ethynylene) (PPE) molecules are buildingExpand
  • 6
Hydrogen bond directed assembly of oligothiophene/fullerene superstructures on Au(1 1 1)
Abstract We previously reported that a branched quaterthiophene donor chromophore functionalized with a phthalhydrazide hydrogen bonding (H-bonding) unit (MeBQPH) gives twofold more efficient bulkExpand
  • 4
A classification of central nucleotides induced by the influence of neighboring nucleotides in triplets
Theoretical calculations on the 64 nucleotide triplets were carried out to analyze the possible differences in partial atomic charges of the central nucleotides influenced by neighboring nucleotides.Expand
  • 3
Electrostatic potential as a tool to understand interactions between malaria vaccine candidate peptides and MHC II molecules.
One of the most important problems in vaccine development consists in understanding receptor-ligand interactions between Class II Major Histocompatibility Complex molecules (MHC II) and antigenicExpand
  • 2