A5006939345- Protein Structure and Dynamics
- Advanced biosensing and bioanalysis techniques
- RNA Interference and Gene Delivery
- Trace Elements in Health
- Chemical Synthesis and Analysis
- Computational Drug Discovery Methods
- Nanopore and Nanochannel Transport Studies
- Enzyme Structure and Function
- Spectroscopy and Quantum Chemical Studies
- Sulfur-Based Synthesis Techniques
- Quantum Dots Synthesis And Properties
- Surfactants and Colloidal Systems
- Innovative Microfluidic and Catalytic Techniques Innovation
- Organic Chemistry Cycloaddition Reactions
- Supramolecular Self-Assembly in Materials
- Protist diversity and phylogeny
- Synthetic Organic Chemistry Methods
- Polydiacetylene-based materials and applications
- Mechanical and Optical Resonators
- Botany and Plant Ecology Studies
- Organic Light-Emitting Diodes Research
- Cancer therapeutics and mechanisms
- Synthesis of heterocyclic compounds
- Material Dynamics and Properties
- Pharmacogenetics and Drug Metabolism
Max Planck Institute for Polymer Research
2021-2025
Universidade Federal do Rio Grande do Sul
2012-2019
Universidade Luterana do Brasil
2010-2012
Fluid transport across nanometric channels induced by electric, pressure, and concentration gradients is ubiquitous in biological systems fosters various applications. In this context, computer simulation setups with well-defined open-boundary equilibrium starting states are essential understanding assisting experimental studies. However, computational methods scarce do not typically satisfy all the conditions imposed reality. Namely, absence of external gradients, (1) system interest (SoI)...
The development of functional materials exploiting excited-state intramolecular proton transfer (ESIPT) requires a deep understanding the push–pull balance on their reactivity, emission mechanism, and response to surrounding environment. In this study, we focused model 2-(2-hydroxyphenyl)benzothiazole (HBT) core, have developed simplified synthetic pathway obtain two new ESIPT dyes with amide groups at para or meta positions phenolic ring. We studied impact geometry system for HBT isomers,...
Motivated by the need for sustainable, bio-based materials, living anionic polymerization of under-explored terpene monomer β-ocimene (Oc) was investigated first time. Homopolymers with Mn up to 50 kg mol–1 Oc isomeric mixture (E:Z = trans:cis 70:30) were synthesized in cyclohexane and analyzed respect molecular weight control, dispersity, microstructure, glass transition temperature, Tg. Employing styrene as a comonomer, diblock copolymers, series statistical copolymers 20 varying comonomer...
Abstract In the Hamiltonian adaptive resolution simulation method (H–AdResS) it is possible to simulate coexisting atomistic (AT) and ideal gas representations of a physical system that belong different subdomains within box. The includes field bridges both models by smoothly switching on (off) intermolecular potential as particles enter (leave) AT region. practice, external one-body forces are calculated applied enforce reference density throughout box, resulting adds up Hamiltonian. This...
This is a comprehensive list of plants and fungi from bog in the Southern Brazilian Plateau, which may be used as reference for subtropical marsh flora investigations. The very well preserved named Banhado Amarelo (29°19’ S, 50°08’ W) located on eastern Plateau Rio Grande do Sul, southernmost state Brazil. A total 262 specific infra-specific taxa were listed, including six macroscopic fungi, 10 lichens, 21 mat forming algae, 57 bryophytes, 12 pteridophytes, two gymnosperms 154 angiosperms....
We propose a mechanism for α-helix folding of polyalanine in aqueous urea that reconciles experimental and simulation studies. Over 15 μs long, all-atom simulations reveal that, upon dehydrating the protein's first solvation shell, delicate balance between localized urea-residue dipole interactions hydrogen bonds dictates polypeptide properties structure. Our work clarifies experimentally observed tendency these alanine-rich systems to form secondary structures at low intermediate...
Copper (Cu) is a transition metal that plays crucial roles in the human cellular metabolism. Cu+ homeostasis upregulated many cancers and contributes to tumorigenesis. However, therapeutic strategies target of cancer cells are rarely explored because small molecule chelators have poor binding affinity comparison intracellular chaperons, enzymes, or ligands. To address this challenge, we introduce chaperon-inspired supramolecular approach disrupt induces programmed cell death. The...
Copper (Cu) is a transition metal that plays crucial roles in cellular metabolism. Cu+ homeostasis upregulated many cancers and contributes to tumorigenesis. However, therapeutic strategies target cancer cells are rarely explored because small molecule chelators have poor binding affinity comparison the intracellular chaperones, enzymes, or ligands. To address this challenge, we introduce chaperone-inspired supramolecular approach disrupt induces programmed cell death. The Nap-FFMTCGGCR...
Abstract Kupfer (Cu) ist ein Übergangsmetall, das eine entscheidende Rolle im Zellstoffwechsel spielt. Die Cu + ‐Homöostase in vielen Krebsarten hochreguliert und trägt zur Tumorentstehung bei. Therapeutische Strategien gezielten Beeinflussung der Krebszellen werden jedoch selten erforscht, da kleine ‐Chelatoren geringere Bindungsaffinität aufweisen als intrazelluläre ‐Chaperone, Enzyme oder Liganden. Um dieses Problem anzugehen, stellen wir einen supramolekularen Ansatz vor, von ‐Chaperonen...
The use of biomolecules as capping and reducing agents in the synthesis metallic nanoparticles constitutes a promising framework to achieve desired functional properties with minimal toxicity. system's complexity large number variables involved represent challenge for theoretical experimental investigations aiming at devising precise protocols. In this work, we L-asparagine (Asn), an amino acid building block biomolecular systems, synthesise gold (AuNPs) aqueous solution controlled pH. Asn...
Abstract A facile synthetic protocol has been established for the N ‐chlorosuccinimide (NCS) promoted direct C−H thiocyanation of 1‐aryl‐5‐pyrazolones via in situ‐ generated electrophilic thiocyanating agent at room temperature. The current features easy performance, mild conditions and short reaction time using readily available starting materials. DFT studies suggested that ionic process is likely to be involved this transformation yielding targeted product with most stable enaminone form...
Fluid transport across nanometric channels induced by electric, pressure and concentration gradients is ubiquitous in biological systems fosters various applications. In this context, computer simulation setups with well-defined open-boundary equilibrium starting states are essential understanding assisting experimental studies. However, computational methods scarce typically do not satisfy all the conditions imposed reality. Namely, absence of external gradients, 1) system interest (SoI)...
Abstract Copper (Cu) is a transition metal that plays crucial roles in cellular metabolism. Cu + homeostasis upregulated many cancers and contributes to tumorigenesis. However, therapeutic strategies target cancer cells are rarely explored because small molecule chelators have poor binding affinity comparison the intracellular chaperones, enzymes, or ligands. To address this challenge, we introduce chaperone‐inspired supramolecular approach disrupt induces programmed cell death. The...
Abstract Intrinsically disordered regions (IDRs) in proteins lack stable structure. By carrying many hydrophilic and charged residues, it prevents them from forming globular domains contributes to their flexibility accessibility. Naturally, with reduced amino acid composition (low complexity regions; LCRs) occur within IDRs. Disorder low protein sequences are linked various biological functions including phase separation, regulation, molecular interactions, mutations these can contribute...
Arylamine N-acetyltransferases (NATs) are cytosolic enzymes, highly polymorphic, present in both eukaryotes and prokaryotes. These enzymes play an important role the detoxification activation of xenobiotics as well synthesis endogenous compounds. Specific NATs have been pointed out literature possible therapeutic targets. In particular, human NAT1, for treatment certain cancers, NAT from M. tuberculosis (TBNAT), tuberculosis. This paper describes silico approach to prospect select...
Here, we investigate the unfolding behavior of a streptomycin-binding ribonucleic acid (RNA) aptamer under application force in shear geometry. Using Langevin out-of-equilibrium simulations to emulate single-molecule spectroscopy (SMFS) experiment, were able understand hierarchical process that occurs RNA molecule stretching and influence streptomycin modifying this unfolding. Subsequently, Jarzynski equality profiles obtained pulling shows free energies for individual systems difference...
Molecular dynamics simulations have been performed to compute the isothermal compressibility [Formula: see text] of liquid propan-1-ol in temperature range K. A change behaviour, from normal (high T) anomalous (low T), has identified for at The average number hydrogen bonds (H-bond) per molecule turns saturation same interval, suggesting formation a relatively rigid network. Indeed, simulation results show strong tendency form H-bond clusters with distinct boundaries, largest size and width...
EXPERIMENT OF CRYSTALLOGRAPHY.Axis of quinary symmetry occur in molecular symmetry, as the case fullerenes, and crystalline quasicrystals.Minerals with pentagonal faces do not have this element pyrite (FeS 2 ) which shows a ridge that is different from other ones, any face crystal.The purpose paper to demonstrate conceptual differences between pyritohedron regular dodecahedron symmetries, discussing students' difficulties identify them.Also proposed didactic experiment spatial models...