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Recent Posts
- Physical Chemistry: The Simple Hückel Method (Part II)
- A Practical Introduction to the C Language for Computational Chemistry. Part 3
- A Practical Introduction to the C Language for Computational Chemistry. Part 2
- The Dandelion (Taraxacum Officinalis) and OpenCV
- Chimica Fisica: La Termodinamica, La Meravigliosa Cattedrale Della Scienza. Parte I.
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Recent Posts
- Physical Chemistry: The Simple Hückel Method (Part II)
- A Practical Introduction to the C Language for Computational Chemistry. Part 3
- A Practical Introduction to the C Language for Computational Chemistry. Part 2
- The Dandelion (Taraxacum Officinalis) and OpenCV
- Chimica Fisica: La Termodinamica, La Meravigliosa Cattedrale Della Scienza. Parte I.
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Top Posts & Pages
- The calculation of the Madelung constant
- Il calcolo della entalpia reticolare: il ciclo di Born-Haber
- The Calculation of the Lattice Energy: The Born-Haber Cycle
- Physical Chemistry: The Simple Hückel Method (Part I)
- A Practical Introduction to the C Language for Computational Chemistry. Part 1
- Berechnung der Konstante von Madelung
- Il calcolo delle cariche parziali atomiche
- La Dinamica Molecolare: il Campo di Forze
- Exploring the Molecular Machines within us: A Fantastic Voyage
- The Lissajous-Bowditch Curves
Monthly Archives: May 2017
The Lignin Peroxidase
Lignin Peroxidase (LiP), a hemoprotein isolated from the ligninolytic cultures of the white-rot fungus Phenerochaete Chrysosporium is one of the most important lignin-degrading enzymes. We have investigated the dynamical and structural properties of lignin peroxidase and its Trp171Ala mutant in aqueous … Continue reading
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Molecular Machines within us: The human neutrophil collagenase MMP8
Human neutrophil collagenase (HNC, MMP8) is one of the target enzymes for drug treatment of pathologic extracellular matrix degradation. Peptidomimetic inhibitors bind in the S-side of the enzyme active site occupying the S1 primary specificity pocket by their large hydrophobic … Continue reading
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Molecular Machines within us: The Carbon Monoxide Migration in Sperm Whale Myoglobin
Myoglobin is a small ancient protein of ~150 amino acids specialized in the transport of respiratory gases to muscular tissues and back to the lungs of the superior organisms. Even though, it was one of the first protein having the three-dimensional … Continue reading
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Molecular Machines within us: The Nucleosome core particle
The nucleosome core particle (NCP) constitutes the basic structural unit of the eukaryotic chromatin. It consists of 147 base-pairs (bp) of DNA wrapped in a left-handed superhelix 1.65 times around a histone octamer. The octamer is formed by two copies … Continue reading
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The β-lactamases TEM-1
β-lactamases are enzymes produced by bacteria (also known as penicillinase) that provide multi-resistance to β-lactam antibiotics such as penicillins, cephamycins, and carbapenems.
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Molecular Machines within us: The Citrate Synthase I
The citrate synthase is a model enzyme for the study of the dynamics of domain motions. It is a key protein in the metabolic cycle of the cell (Krebs cycle) as it catalyzes the Claisen condensation of acetyl-coenzyme A with … Continue reading
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Molecular Machines within us: The Glutamate Synthase
Glutamate Synthases are key enzymes in the early stages of the assimilation of ammonia in bacteria, yeast, and plants. Azospirillum brasilense glutamate synthase (GltS) is a complex iron-sulfur flavoprotein that catalyzes the reductive transfer of L-glutamine amide group to the (C2) … Continue reading
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Molecular Machines within us: Folding/Unfolding Mechanism of the Cytochrome c
The Cytochrome c (Cytc) is a small heme protein of ~100 amino acids. It presents in the mitochondrion of eukaryotic cells and it is loosely associated with their inner membrane. Cytc is highly water-soluble and is an essential component of … Continue reading
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Fluorinated solvents models for MD simulations
Experimental studies on peptides and proteins stability and folding in solution are usually made in the presence of membrane mimic nonaqueous solvents. These conditions facilitate the study of hydrophobic stabilization effects.
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Secondary structure forming peptides in solution: ß-turns, ß-hairpins and three-stranded peptides
sMy research on peptides is focused on those that are able to form secondary structure elements in solution like -turn, -helix and -strands. The purpose of these investigations was to establish the stability of this peptide in view of its … Continue reading
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