A5066968654- Thermodynamic properties of mixtures
- Spectroscopy and Quantum Chemical Studies
- Phase Equilibria and Thermodynamics
- Antimicrobial Peptides and Activities
- Material Dynamics and Properties
- Lipid Membrane Structure and Behavior
- Biochemical and Structural Characterization
- Protein Structure and Dynamics
- Chemical Thermodynamics and Molecular Structure
- Advanced Thermodynamics and Statistical Mechanics
- RNA and protein synthesis mechanisms
- nanoparticles nucleation surface interactions
- Machine Learning in Bioinformatics
- Protein Hydrolysis and Bioactive Peptides
- Diffusion Coefficients in Liquids
- Various Chemistry Research Topics
- Electrostatics and Colloid Interactions
- Chemical Synthesis and Analysis
- Bacteriophages and microbial interactions
- Crystallization and Solubility Studies
- Probiotics and Fermented Foods
- Carbon Dioxide Capture Technologies
- thermodynamics and calorimetric analyses
- Field-Flow Fractionation Techniques
- Chemical and Physical Studies
University of Split
2011-2024
Sorbonne Université
2007-2010
Laboratoire de Physique Théorique de la Matière Condensée
2007-2010
Centre National de la Recherche Scientifique
2007-2010
Laboratoire de Spectroscopie pour les Interactions, la Réactivité et l'Environnement
2007
Laboratoire de Physique Théorique
2007
University of Osijek
2002
The topology predictor SPLIT 4.0 (http://pref.etfos.hr) predicts the sequence location of transmembrane helices by performing an automatic selection optimal amino acid attribute and corresponding preference functions. best topological model is selected choosing highest absolute bias parameter that combines in basic charge motifs positive residues (the "positive inside rule") with difference across first segment. Basic motifs, such as BBB, BXXBB, BBXXB α-helical integral membrane proteins,...
Ethanol is a hydrogen bonding liquid. When mixed in small concentrations with water or alkanes, it forms aggregate structures reminiscent of, respectively, the direct and inverse micellar aggregates found emulsions, albeit at much smaller sizes. At higher concentrations, micro-heterogeneous mixing segregated domains found. We examine how different statistical methods, namely correlation function analysis, structure factor analysis cluster distribution can describe efficiently these...
Antimicrobial peptides often show broad-spectrum activity due to a mechanism based on bacterial membrane disruption, which also reduces development of permanent resistance, desirable characteristic in view the escalating multidrug resistance problem. Host cell toxicity however requires design artificial variants natural AMPs increase selectivity and reduce side effects. Kiadins were designed using rules obtained from active against E. coli validated computational algorithm training set such...
Neat methanol and tert-butanol are studied by molecular dynamics with the focus on microstructure of these two alcohols. The site-site radial distribution functions, corresponding structure factors, an effective local one-body density function shown to be appropriate statistical quantities that point in a complementary manner towards same for any given liquid. Methanol is found weakly associated liquid forming various chainlike patterns (open closed) while almost entirely forms micellelike...
Formation of microstructure in homogeneous associated liquids is analysed through the density-density pair correlation functions, both direct and reciprocal space, as well an effective local one-body density function. This illustrated a molecular dynamics study two neat alcohols, namely methanol \emph{tert}-butanol, which have rich microstructure: chain-like association for former micelle-like latter. The relation to hydrogen bonding interaction demonstrated. apparent failure find water -a...
Aqueous ethanol mixtures are studied through molecular dynamics simulations with the focus on exploring how various force field models reproduce association and its influence selected thermo-physical properties of these mixtures. The most important conclusion seems to be inadequacy all classical fields very peculiar shape excess enthalpy mixtures, as a function concentration, neither quantitatively nor qualitatively. Kirkwood–Buff (KB) integrals calculated using simulation data follow same...
Substituting benzene for water in computer simulations of binary mixtures, allows one to study the various forms disorder, without complications often encountered aqueous mixtures.
The relationship between concentration fluctuations and the microheterogeneous status of aqueous amide mixtures is addressed through molecular dynamics study three different amides, namely, formamide, N-methylformamide, dimethylformamide. computer simulations provide structural evidence that these exhibit considerable microheterogeneity, in apparent contrast to experimentally obtained Kirkwood-Buff integrals which indicate should be near ideal. This contradiction by distinguishing...
The evolution of the micro-segregated structure aqueous methanol mixtures, in temperature range 300 K-120 K, is studied with computer simulations, from static structural point view. heterogeneity water reinforced at lower temperatures, as witnessed by a pre-peak oxygen-oxygen factor. Water tends to form predominantly chain-like clusters temperatures and smaller concentrations. Methanol domains have essentially same cluster pure liquid high concentrations becomes monomeric ones. Concentration...
Antimicrobial peptides (AMPs) can be directed to specific membranes based on differences in lipid composition. In this study, we performed atomistic and coarse-grained simulations of different numbers the designed AMP adepantin-1 with a eukaryotic membrane, cytoplasmic Gram-positive Gram-negative membranes, an outer membrane. At core adepantin-1’s behavior is its amphipathic α-helical structure, which was implemented design. The structure promotes rapid self-association peptide water or upon...
A molecular dynamics study of three amides, namely, formamide, N-methyl and dimethyl their mixtures with water is conducted to sort out the nature local microstructure both pure amides aqueous mixtures. For cluster distribution pair structure factors are investigated. The former reveals no specific formation for all while latter shows that formamide has a weak prepeak at about k ≈ 1.32 Å-1 reminiscent observed water, thus enforcing puzzle hydrogen-bonding self-clustering in this type...
Methanol-ethanol mixtures under ambient conditions of temperature and pressure are studied by computer simulations, with the aim to sort out how ideality this type differs from that a textbook example an ideal mixture. This study reveals two types ideality, one which is related simple disorder, such as in benzene-cyclohexane mixtures, another found complex disorder associated liquids. It underlines importance distinguishing between concentration fluctuations, shared both systems, structural...
The urgent need for antibiotic alternatives has driven the search antimicrobial peptides (AMPs) from many different sources, yet parasite-derived AMPs remain underexplored. In this study, three novel potential AMP precursors (mesco-1, -2 and -3) were identified in parasitic flatworm
A molecular dynamics study of binary mixtures with acetone and different non-polar solutes (benzene, pentane carbon tetrachloride) was undertaken. Through the analysis structural features, Kirkwood–Buff integrals, as well energy distributions weak nonideality is observed, governed mainly by acetone's interactions. The excess thermodynamic properties highlighted that subtle balance between unfavourable energetic favourable entropic contributions promotes mixing. solutes, despite showing...
The soft-core repulsive interaction together with a Gaussian are used to reproduce major features of the structure liquid water, both in direct and reciprocal space, by Monte Carlo integral equation theories. study reveals that water is determined, within model studied here, competition two cores, which results two-fold spatial distribution, very reminiscent two-state proposed many authors. fact structural could be reproduced without any recourse attractive interactions, such as directional...
Kiadins are in silico designed peptides with a strong similarity to diPGLa-H, tandem sequence of PGLa-H (KIAKVALKAL) and single, double or quadruple glycine substitutions. They were found show high variability their activity selectivity against Gram-negative Gram-positive bacteria, as well cytotoxicity host cells, which influenced by the number placing residues along sequence. The conformational flexibility introduced these substitutions contributes differently peptide structuring...