A5044417566- Synthesis and Properties of Aromatic Compounds
- Fullerene Chemistry and Applications
- Advanced Chemical Physics Studies
- Protein Structure and Dynamics
- Enzyme Catalysis and Immobilization
- Crystallography and molecular interactions
- Organic Chemistry Cycloaddition Reactions
- Eicosanoids and Hypertension Pharmacology
- Molecular Junctions and Nanostructures
- Photochemistry and Electron Transfer Studies
- Graph theory and applications
- Plant biochemistry and biosynthesis
- Enzyme Structure and Function
- Microbial Metabolic Engineering and Bioproduction
- Free Radicals and Antioxidants
- Supramolecular Chemistry and Complexes
- Molecular Sensors and Ion Detection
- Carbon Nanotubes in Composites
- Fungal and yeast genetics research
- Receptor Mechanisms and Signaling
- Innovative Microfluidic and Catalytic Techniques Innovation
- Axial and Atropisomeric Chirality Synthesis
- Computational Drug Discovery Methods
- Amino Acid Enzymes and Metabolism
- Graphene and Nanomaterials Applications
University of Girona
2016-2025
University of California, San Diego
2012-2015
Zero to Three
2015
Center for Theoretical Biological Physics
2014
University of San Diego
2014
ARC Centre of Excellence for Coherent X-ray Science
2011
University of Szczecin
2007-2010
Sorbonne Université
2010
Charles University
2010
Laboratoire de Chimie Théorique
2010
Aromaticity is a central chemical concept widely used in modern chemistry for the interpretation of molecular structure, stability, reactivity, and magnetic properties many compounds. As such, its reliable prediction an important task computational chemistry. In recent years, methods to quantify aromaticity based on different physicochemical molecules have been proposed. However, nonobservable nature makes difficult assess performance numerous existing indices. present work, we introduce...
Abstract Bio-catalytic micro- and nanomotors self-propel by the enzymatic conversion of substrates into products. Despite advances in field, fundamental aspects underlying enzyme-powered self-propulsion have rarely been studied. In this work, we select four enzymes (urease, acetylcholinesterase, glucose oxidase, aldolase) to be attached on silica microcapsules study how their turnover number conformational dynamics affect self-propulsion, combining both an experimental molecular simulations...
Folding of four fast‐folding proteins, including chignolin, Trp‐cage, villin headpiece and WW domain, was simulated via accelerated molecular dynamics (aMD). In comparison with hundred‐of‐microsecond timescale conventional (cMD) simulations performed on the Anton supercomputer, aMD captured complete folding proteins in significantly shorter simulation time. The folded protein conformations were found within 0.2–2.1 Å native NMR or X‐ray crystal structures. Free energy profiles calculated...
The lack of reference aromatic systems in the realm inorganic compounds makes evaluation aromaticity all-metal and semimetal clusters a difficult task. To date, calculation nucleus-independent chemical shifts (NICS) has been most widely used method to discuss these systems. In first part this work, we briefly review our previous studies, showing some pitfalls NICS indicator organic molecules. Then, refer study on performance indices series 15 tests, which can be analyze advantages drawbacks...
Aromaticity is a property usually linked to the ground state of stable molecules. Although it well-known that certain excited states are unquestionably aromatic, aromaticity remains rather unexplored. To move one step forward in comprehension states, this work we analyze electron delocalization and series low-lying cyclobutadiene, benzene, cyclooctatetraene with different multiplicities at CASSCF level by means measures. While our results agreement Baird's rule for lowest-lying triplet...
In this work we present a 2-fold approximation for the calculation of electron localization function (ELF) which avoids use two-particle density (2-PD). The first is used ELF itself and second one to approximate pair populations integrated in basins. Both approximations only need natural orbitals their occupancies, are available most methods electronic structure calculations. way, such as CCSD MP2 can be despite lack pertinent definition 2-PD. By avoiding 2-PD, formulation provides means...
Deciphering the molecular mechanisms of enzymatic allosteric regulation requires structural characterization functional states and also their time evolution toward formation allosterically activated ternary complex. The transient nature usually slow millisecond scale interconversion between these hamper experimental computational characterization. Here, we combine extensive dynamics simulations, enhanced sampling techniques, dynamical networks to describe activation imidazole glycerol...
The effect of three in-plane (bond length alternation, bond elongation, and clamping) out-of-plane deformations (boatlike, chairlike, pyramidalization) on the aromaticity benzene molecule has been analyzed employing seven widely used indicators aromaticity. It is shown that only aromatic fluctuation index (FLU) able to indicate expected loss because distortion from equilibrium geometry in all analyzed. As FLU previously fail other particular situations, we conclude there not yet a single...
Abstract In the last decade, study of aromaticity has experienced enormous progress. The new discoveries, which include species such as metallabenzenes, heterometallabenzenes, metallabenzynes, metallabenzenoids, metallacyclopentadienes, metallacyclobutadienes, and all‐metal semimetal clusters, have joined classical organic aromatic molecules benzene, benzenoid nonbenzenoid polycyclic hydrocarbons, heteroaromatic to conform current zoo. These molecules, are potentially useful for certain...
As compared to classical organic aromatic compounds, the evaluation of aromaticity in all-metal and semimetal clusters is much more complex. For a series these clusters, it frequently found that different methods used discuss lead divergent conclusions. this reason, there need evaluate reliability descriptors provide correct trends clusters. This work represents first attempt assess performance To end, we introduce [XnY4−n]q± (X, Y = Al, Ga, Si, Ge; n 0−4) [XnY5−n]4−n (X P S Se; 0−5) with...
Increased steric bulk in norbornadienes with application solar energy storage leads to higher quantum yields, red-shifted absorption and thermal stability.
With innumerable clinical failures of target-specific drug candidates for multifactorial diseases, such as Alzheimer's disease (AD), which remains inefficiently treated, the advent multitarget discovery has brought a new breath hope. Here, we disclose class 6-chlorotacrine (huprine)-TPPU hybrids dual inhibitors enzymes soluble epoxide hydrolase (sEH) and acetylcholinesterase (AChE), profile to provide cumulative effects against neuroinflammation memory impairment. Computational studies...
Isomer-pure functionalized fullerenes are required to boost the development of fullerene chemistry in any field, but their multiple functionalization renders a mixture regioisomers that very difficult purify by chromatography. For specific case C
Abstract A model based on classical electrodynamics is used to measure the strength of ring currents different molecular orbitals, i.e., σ‐ and π‐orbitals, characteristics current loops, radii height loops above/below planes, among a number organic as well inorganic molecules. For π‐current, present represents an improvement previous approaches determine intensity. It proven that more precise than models they could not explain presence minimum in plot NICS πzz versus distance close plane....
The dynamic adaptability of tetragonal prismatic nanocapsule 18+ in the selective separation fullerenes and endohedral metallofullerenes (EMFs) remains unexplored. Therefore, essential molecular details fullerene recognition binding process into coordination capsule origins selectivity remain elusive. In this work, key steps processes have been deciphered by designing a protocol which combines 1H–1H exchange spectroscopy (2D-EXSY) NMR experiments, long time-scale Molecular Dynamics (MD)...
There is a significant need for new antibiotics due to the rise in drug resistance. Drugs such as methicillin and vancomycin target bacterial cell wall biosynthesis, but methicillin-resistant Staphylococcus aureus (MRSA) vancomycin-resistant Enterococci (VRE) have now arisen are of major concern. Inhibitors acting on targets biosynthesis thus particular interest since they might also restore sensitivity existing drugs, cis-prenyl transferase undecaprenyl diphosphate synthase (UPPS),...
Abstract The low‐lying triplet state of a recently published compound ( TMTQ ) was analyzed quantum chemically in light suggestions that it is influenced by Baird aromaticity. Two mesomeric structures describe this state: 1) zwitterionic aromatic structure with diradical 8π‐electron methano[10]annulene (M10A) dicationic ring and 2) Hückel neutral closed‐shell 10π‐electron ring. According to charge spin density distributions, the dominates (the contributes at most 12 %), separation...
Amino-acid residues distant from an enzyme's active site are known to influence catalysis, but their mechanistic contributions the catalytic cycle remain poorly understood. Here, we investigate structural, functional, and impacts of distal active-site mutations discovered through directed evolution computationally designed retro-aldolase RA95. Active-site improve efficiency by 3,600-fold, while alone offer no improvement. When combined with mutations, further increase 6-fold, demonstrating...
Antimicrobial and plant defence elicitor peptides have received attention on last decades as novel tools to combat bacterial diseases. We previously reported a library of peptide conjugates resulting from the combination an antimicrobial (BP16, BP143, BP387 or BP475) sequence (flg15, BP13, Pep13 PIP1). From this library, we selected set 14 including both highly poorly active sequences performed structure-activity relationship study by NMR MD simulations. Analysis their structure in 30%...
S-Adenosyl-l-methionine (SAM)-dependent methyltransferases (MTs) are important enzymes in numerous biological pathways. They share a common S N 2 mechanism but act on different nucleophilic substrates vivo. Therefore, MTs have specific chemoselectivity to transfer CH3 onto the correct atom type and substrate. Caffeate O-MT from Prunus persica (PpCaOMT) anthranilate N-MT Ruta graveolens (RgANMT) high similarity regarding their amino acid sequence (>74%). Nevertheless, physiological (caffeate...
Abstract Enzymes achieve catalysis by dynamically sampling diverse conformational states. Beyond this plasticity, individual enzyme molecules occupy metastable substates, forming an ensemble of functional substates within a population. Since shifts in substate dynamics drive phenotypic variation, their evolutionary trajectories are central to the emergence new functions. However, challenge measuring has hindered our understanding role evolution and optimization substates. Here, we address...