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- MM01 | 01 | Molecular Simulations Using BIOVIA Materials Studio: Introduction
MM01 | 01 | Molecular Simulations Using BIOVIA Materials Studio: Introduction
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الشرح باللغة العربية
Computational Chemistry - الكيمياء الحاسوبية
Molecular Modelling - النمذجة الجزيئية
Molecular Simulations - المحاكاة الجزيئية
Molecular dynamics Simulation - محاكاة الديناميكيا الجزيئية
Monte Carlo Simulation - محاكاة مونت كارلو
Forcefiled
Forcite
Adsorption Locator
Sorption
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Video Transcript
Peace, mercy and blessings of God be upon you.
This is the first lecture in a new paper entitled Molecular Simulations Using Biomaterials Study.
As you know, we have presented three papers. These three papers are called Quantum Mechanics, but this paper is called Molecular Mechanics.
The three papers on the channel are Quantum Mechanics I, Introduction to Molecular Modeling.
The second is Quantum Mechanics 2, which is a computational material science.
The third is Modeling Excited States.
To follow this decision, you can watch the lectures in Quantum Mechanics 2.
The first 10 lectures, and the first lectures in the series of Quantum Mechanics 2, because Quantum Mechanics 2 is based on the Materials Studio as a software package.
We will use 3 modules in Materials Studio, which are the adsorption allocator, the foresight and the adsorption.
For those who do not know me, I am Mohamed Taha, a professor in the Department of Materials and Nanotechnology at the Faculty of Advanced Studies at the University of Ben Suhaif, Egypt.
The difference between quantum mechanics and micro mechanics is that in quantum mechanics, we have the interaction of electrons with nuclei, but in micro mechanics, there are no electrons.
The atoms are called balls, and the bonds between atoms are called springs.
For example, this is a problem.
Here, the carbons are called balls, the hydrogen is also called balls, and the bonds between the atoms are called springs.
Here, in quantum mechanics, the atom is a mass, and it is charged, but there is no electron.
This is the reason why quantum mechanics is so fast in calculations.
I can deal with thousands of atoms, I can deal with polymers, proteins, and any other materials.
The size doesn't matter to me.
But in quantum mechanics, I only deal with a few atoms, hundreds of atoms, and the calculations take time.
and since I don't take electrons in the calculations, the properties that depend on the electron transfer are the following.
transition or electrons-moment interactions.
Therefore, in this course, I do not need to watch the third course, which is Quantum Mechanics 3, which is Modeling Excited States, because it depends on the transition of electrons, but there are no electrons here.
The properties of the system will depend on the physical and non-covalent interactions.
but in quantum mechanics we can know only the physical and chemical interactions.
But we can also calculate the energies, the structure, and the interactions between molecules and different molecules.
The topics we will cover in this lecture are the basic principles of MMecanics, how to calculate the energy of a molecule using MM without the
The first is the force field, which is the equation of the
energy of the molecule.
Many researchers work in the field of mechanics,
but unfortunately they do not have the basics of mechanics.
Researchers also use materials, such as the
or gas-surface interaction, or sensors, or corrosion science.
Researchers who work in all these areas are experimental.
Currently, most of them use mechanical mechanics,
but the basics are not available.
But, of course, the researchers in the competition chemistry have these basics.
Here, we will cover the basics principles.
the MEC simulation. We will see the basics and ...
its uses. We will also discuss the ...
Monte Carlo simulation,
and its uses. In the Monte Carlo simulation,
the energy is calculated by using force fields.
We have many force fields that calculate the energy.
We will also discuss many examples of applications for ...
the MEC, MD and MC simulations using three ...
materials in the MEC simulation.
The first module is the Foresight module, which is a combination of the
MECROMECHANICS and the MED Simulation. After that, we will discuss the
Sorbitian Mediator module and the Sorbitian Mediator module, both of which are
based on the Monte Carlo Simulation. There is also another topic, the basics of
