Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon important when designing carrier transport optoelectronic materials. Here, excited state simulations reveal ubiquitous pattern the evolution photoexcitations for broad range molecular systems. Symmetries wavefunctions define specific form non-adiabatic coupling that drives quantum transitions between states, leading to...

Solar energy conversion starts with the harvest of light, and its efficacy depends on spatial transfer light to where it can be transduced into other forms energy. Harnessing solar power as a clean source requires continuous development new synthetic materials that photon transport without significant losses. With chemically-controlled branched architectures, dendrimers are ideally suited for these initial steps, since they consist arrays chromophores relative positioning orientations create...

For organic photovoltaic (OPV) cells based on the bulk heterojunction (BHJ) structure, it remains challenging to rationally control degree of phase separation and percolation within blends donors acceptors secure optimal charge transport. Reported is a bottom‐up, supramolecular approach BHJ OPVs wherein tailored hydrogen bonding (H‐bonding) interactions between π‐conjugated electron donor molecules encourage formation vertically aligned π‐stacks while simultaneously suppressing lateral...

We report infrared multiple photon dissociation (IRMPD) spectra for a series of crown-adducted, protonated amino acids, generated by electrospray ionization. The tight chelation 18-crown-6 on the NH(3)(+) moiety results in considerable red shift stretch modes, notably antisymmetric stretch. This is rationalized distortion normal mode potential energy surface, as verified quantum chemical calculations. On other hand, local oscillator such carboxylic acid OH stretch, indole NH and phenol...

Light-harvesting and intramolecular energy funneling are fundamental processes in natural photosynthesis. A comprehensive knowledge of the main structural, dynamic, optical properties that regulate efficiency such can be deciphered through study artificial light-harvesting antennas, capable mimicking systems. Dendrimers some most explored molecules. However, they have to well-defined highly branched conjugated structures, creating gradients guarantee efficient unidirectional transfer....

Abstract Antibiotics present a pressing environmental challenge as emerging pollutants due to their persistence and role in promoting antibiotic-resistant bacteria. To model the utilization of Ganoderma lucidum GlLCC1 laccase degrading antibiotics, 3D homology GILCC1, based on Lentinus tigrinus mushroom laccase, was utilized. Five broad-spectrum WHO-designated antibiotics with molecular weights between 100 500 Da were selected. Molecular dynamics simulations conducted at pH 3.0 7.0 evaluate...

The solvent effect on the nucleophile and leaving group atoms of prototypical F- + CH3Cl → CH3F Cl- backside bimolecular nucleophilic substitution reaction (SN2) is analyzed employing force atomic contributions methods intrinsic coordinate (IRC). Solvent effects were accounted for using polarizable continuum model. Calculations performed 11 dielectric constants, ε, ranging from 1.0 to 78.5, cover a wide spectrum solvents. data reveal that mainly influences region IRC preceding energy...

Abstract Background Laccases (EC 1.10.3.2) are multi-copper oxidoreductases with great biotechnological importance due to their high oxidative potential and utility for removing synthetic dyes, oxidizing phenolic compounds, degrading pesticides, among others. Methods A real-time stability study (RTS) was conducted a year, by using enzyme concentrates from 3 batches (L1, L3, L4). For which, five temperatures 243.15, 277.15, 298.15, 303.15, 308.15, 313.15 K were assayed. Using RTS data the...

In this article, the Nonadiabatic Excited-state Molecular dynamics (NEXMD) package is linked with SANDER package, provided by AMBERTOOLS. The combination of these software packages enables simulation photoinduced large multichromophoric conjugated molecules involving several coupled electronic excited states embedded in an explicit solvent using Quantum/Mechanics/Molecular Mechanics (QM/MM) methodology. fewest switches surface hopping algorithm, as implemented NEXMD, used to account for...

In this article, the nonadiabatic excited-state Molecular dynamics (NEXMD) package is linked with SANDER package, provided by AMBERTOOLS. The combination of these software packages enables simulation photoinduced large multichromophoric conjugated molecules involving several coupled electronic excited states embedded in an explicit solvent using quantum/mechanics/molecular mechanics (QM/MM) methodology. fewest switches surface hopping algorithm, as implemented NEXMD, used to account for...

Inositol polyphosphate 5-phosphatase (OCRL-1) participates in the regulation of multiple cellular processes, through conversion phosphatidylinositol 4,5-phosphate to 4-phosphate. Mutations this protein are related Lowe syndrome (LS) and Dent-2 disease. In study, impact mutations on interactions OCRL-1 with other proteins was evaluated bioinformatic computational approaches. functional analysis interaction network proteins, we found that terms gene ontology (GO) greater significance were...

Organic dendrimers with π conjugated systems are capable of capturing solar energy as a renewable source for human use. Nonetheless, further study regarding the relationship between structure and transfer mechanism in these types molecules is still necessary. In this work, nonadiabatic excited state molecular dynamics (NEXMD) were carried out to intra- inter-branch exciton migration two tetra-branched dendrimers, C(dSSB)4 Ad(BuSSB)4, which differ their respective carbon adamantane core. Both...

The accurate description of large molecular systems has triggered the development new computational methods. Due to cost modeling systems, methods usually require a trade-off between accuracy and speed. Therefore, benchmarking test precision method is an important step in their development. typical gold standard for evaluating these isolated molecules, because low cost. However, advent high-performance computing made it possible benchmark using observables from more complex such as liquid...

Dendrimers are excellent candidates for applications in molecular devices and light harvesting where creating an energy gradient is crucial. Poly(phenylene ethynylene) (PPE) molecules building blocks dendrimers that also display the necessary characteristics efficient transfer, including differential spatial localization associated with different excited states. In this work we calculated ground state (S0) as well IR spectra S1 S2 states of ortho- meta- substituted PPE (o-PPE m-PPE). To...

The enzyme UDP-Galactopyranose Mutase (UGM) catalyses the conversion of galactopyranose into galactofuranose. It is known to be critical for survival and proliferation several pathogenic agents, both prokaryotic eukaryotic. Among them Trypanosoma cruzi, parasite responsible Chagas' disease. Since not present in mammals, it appears as a promising target design drugs treat this illness. A precise knowledge mechanism catalysed reaction would crucial assist such design. In article we detailed...

FimH is a type I fimbria of uropathogenic Escherichia coli (UPEC), recognized for its ability to adhere and infect epithelial urinary tissue. Due role in the virulence UPEC, several therapeutic strategies have focused on study FimH, including vaccines, mannosides, molecules that inhibit their assembly. This work has set monosubstituted disubstituted phenyl mannosides FimH. To determine 3D structure our silico studies, we obtained fifteen sequences by PCR amplification fimH gene from 102 UPEC...

In this work we present a joint experimental and theoretical study of the light emitting properties (E,E)-2,5-dimethoxy-1,4-bis[2-(4-carboxylatestyryl)]benzene, phenylenevinylene (PV, from now on) derivative in solid state. Careful crystal growth under different conditions PV luminophore yields three crystals with dissimilar color emissions maxima ranging between 504 565 nm. Single structure elucidations indicate that they correspond to DMF solvate, denoted 2·DMF (yellow) two conformational...

Laccases (E.C. 1.10.3.2) are glycoproteins widely distributed in nature. Their structural conformation includes three copper sites their catalytic center, which responsible for facilitating substrate oxidation, leading to the generation of H2O instead H2O2. The measurement laccase activity (UL−1) results may vary depending on type laccase, buffer, redox mediators, and substrates employed. aim was select best conditions rGILCC 1 rPOXA 1B laccases assay. After sequential statistical assays,...

The receptor-ligand interactions involved in the formation of complex between Class II Major Histocompatibility Complex molecules and antigenic peptides, which are essential for establishing an adaptive immunological response, were analyzed Human Leukocyte Antigen (HLA)--Myelin Basic Protein (MBP) peptide (HLA-DRbeta1*1501-MBP) using a multipolar molecular electrostatic potential approach. Antigen--peptide system was divided into four pockets together with their respective fragment...