Author Archives: Danilo Roccatano

About Danilo Roccatano

I have a Doctorate in chemistry at the University of Roma “La Sapienza”. I led educational and research activities at different universities in Italy, The Netherlands, Germany and now in the UK. I am fascinated by the study of nature with theoretical models and computational. For years, my scientific research is focused on the study of molecular systems of biological interest using the technique of Molecular Dynamics simulation. I have developed a server (the link is in one of my post) for statistical analysis at the amino acid level of the effect of random mutations induced by random mutagenesis methods. I am also very active in the didactic activity in physical chemistry, computational chemistry, and molecular modeling. I have several other interests and hobbies as video/photography, robotics, computer vision, electronics, programming, microscopy, entomology, recreational mathematics and computational linguistics.

Seminar Series: Molecular Dynamics Simulation of Biomolecules (Bremen 2004)

Posted on June 15, 2021 by Danilo Roccatano

In this new series of post, I will report the slides of some of the seminar/lessons that I have delivered in the past years. Some of the information are updated but still there are a wealth of useful information. In … Continue reading →

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Modelling Forms in Nature: Easter Chocolate Eggs 2021

Posted on April 1, 2021 by Danilo Roccatano

This year, your Highness, we will be featuring square eggs.Peter Carl Fabergé The Easter Math Bunny is back again, and he is talking again of … eggs! Two years ago, I ended my blog with a question, “What about chocolate egg shapes?” It is … Continue reading →

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Retro programming nostalgia V: L’Equilibrio e la Titolazione Acido/Base (Parte II)

Posted on March 13, 2021 by Danilo Roccatano

Questo secondo articolo continua il mio personale viaggio retro-computazionale delle titolazioni acido/base. Nell’articolo precedente, ho mostrato come calcolare un equilibrio acido base per acidi e basi forti. In questo articolo, vengono descritte anche le subroutines per le titolazioni di acidi … Continue reading →

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Physical Chemistry: The Simple Hückel Method (Part III)

Posted on December 19, 2020 by Danilo Roccatano

In the previous article, we have learn how to set up the Hückel determinant for conjugated linear molecules based on the topology of the -bonds. In this third article, we will apply the method to cyclic molecules and will derive … Continue reading →

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Physical Chemistry: The Simple Hückel Method (Part II)

Posted on November 5, 2020 by Danilo Roccatano

In the previous article, we have learn how to set up the Hückel determinant for an aromatic molecule based on the topology of the pi-bonds. In this second part, we are going to learn how to calculate from the determinantal … Continue reading →

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A Practical Introduction to the C Language for Computational Chemistry. Part 3

Posted on October 16, 2020 by Danilo Roccatano

Sphere. From Space, from Space, Sir: whence else? Square. Pardon me, my Lord, but is not your Lordship already in Space, your Lordship and his humble servant, even at this moment? Sphere. Pooh! what do you know of Space? Define Space. Square. Space, my … Continue reading →

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A Practical Introduction to the C Language for Computational Chemistry. Part 2

Posted on September 27, 2020 by Danilo Roccatano

In the first part of this introduction to C language, we have learnt the basic of the C language by writing simple programs for the calculation of the non-bonded interaction between two particles at variable distances. Some solutions to the … Continue reading →

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The Dandelion (Taraxacum Officinalis) and OpenCV

Posted on September 16, 2020 by Danilo Roccatano

The dandelion’s pallid tubeAstonishes the grass,And winter instantly becomesAn Infinite Alas — The tube uplifts a signal BudAnd then a shouting Flower, —The Proclamation of the SunsThat septulture is o’er. – Emily Dickinson The yellow flowers and the delicate and … Continue reading →

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Chimica Fisica: La Termodinamica, La Meravigliosa Cattedrale Della Scienza. Parte I.

Posted on August 7, 2020 by Danilo Roccatano

Indipendentemente dai motivi del culto, le antiche cattedrali invitano ad un’ammirata contemplazione, ispirano rispetto e quiete. Anche il visitatore piu’ disinvolto non si esimere dal moderare la voce, non insiste in argomenti futili: delle navate, l’eco delle sue stesse parole … Continue reading →

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Programming in Awk Language. LiStaLiA: Little Statistics Library in Awk. Part I.

Posted on June 30, 2020 by Danilo Roccatano

In the following previous Awk programming articles The AWK Programming Language Awk Programming II: Life in a Shell Awk Programming III: the One-Dimensional Cellular Automaton I have given a short introduction to this very useful Unix program by also showing two example of … Continue reading →

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