"Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules."
The use of computational methods to study the behavior and properties of molecules and materials.
Quantum Mechanics: It is a fundamental theory used to explain the behavior of atoms and molecules.
Statistical Mechanics: It explains the behavior of macroscopic systems as they are composed of microscopic particles.
Thermodynamics: It deals with the transfer of energy, heat and work, between systems.
Molecular Mechanics: It is a simplified form of molecular modeling, where the inter atomic forces governing molecular interactions are represented by simple equations.
Molecular Dynamics: It is a computational method for simulating the motion of atoms and molecules in real time.
Quantum Chemistry: It is a branch of chemistry that involves the application of quantum mechanics to chemical systems.
Density Functional Theory: It is a computational method used to study electronic structure of molecules.
Semi-Empirical Methods: These methods are based on the combination of experimental data and computational results, to model molecular systems.
Molecular Docking: Docking studies involve the study of how one molecule binds to another, and how the shape and size of the molecules affect the binding.
Molecular Visualization: This involves the use of computer graphics to create images and animations of molecular structures, which can be used to visualize and understand complex chemical phenomena.
Energy Minimization: This involves finding the lowest energy state of a molecule, which is important to understand the behavior of molecules in various conditions.
Molecular Assembly: This involves the study of how molecules interact to form larger structures, such as proteins, membranes and other complex systems.
Molecular Mechanics: It is a simple force field-based method to calculate the potential energy of a molecule based on the empirical equations derived from experimentally observed molecular properties.
Quantum Mechanics: It is a complex theoretical method that calculates the electronic structure and wave function of a molecule, including the behavior of the electrons, valence electrons, and nuclei of the atoms involved.
Molecular Dynamics: It is a simulation method used to calculate the motion and interactions of atoms and molecules over time by solving Newton's equations of motion.
Monte Carlo: It is a computational method used to simulate the probability distribution of various physical and chemical systems. It is useful in studying the behavior of molecules in complex systems.
Density Functional Theory: It is a theoretical method used to compute the electronic structure of molecules and condensed matter systems, which depends on a density function of the system, rather than wave function.
Coarse-Grained Modeling: It is a simplified and computationally efficient approach to modeling large biological systems by grouping atoms into larger units or "beads.".
Homology Modeling: It is a computational method used to predict the structure of proteins or other large biomolecules, using known structures of related proteins as templates.
Docking: It is a computational method used to predict how one molecule will interact with another by calculating the binding energy between the two molecules.
Molecular Graphics: It is a visualization method to display the three-dimensional structure of molecules in a color-coded and interactive format.
Hybrid Methods: It involves combining multiple modeling methods like QM/MM, QM/MD, QM/DFT, and others to get a more accurate prediction of the behavior of a molecule.
"The methods are used in the fields of computational chemistry, drug design, computational biology, and materials science."
"Molecular modelling methods are used to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies."
"The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system."
"The common feature of molecular modelling methods is the atomistic level description of the molecular systems."
"This may include treating atoms as the smallest individual unit (a molecular mechanics approach)."
"Explicitly modelling protons and neutrons with its quarks, anti-quarks, and gluons and electrons with its photons."
"Computational chemistry uses molecular modelling methods to study chemical systems."
"Molecular modelling is used in drug design to understand the behavior of molecules and optimize their properties for therapeutic purposes."
"Computational biology utilizes molecular modelling to study biological molecules and their interactions."
"Molecular modelling methods are used in materials science to study the behavior of molecules in material assemblies."
"Inevitably computers are required to perform molecular modelling of any reasonably sized system."
"Molecular modelling methods describe the molecular systems at the atomistic level."
"Treating atoms as the smallest individual unit (a molecular mechanics approach)."
"To provide a more detailed understanding of the subatomic particles and their interactions."
"To study their behavior and their interactions with other particles."
"Molecular systems ranging from small chemical systems to large biological molecules and material assemblies."
"Computational chemistry focuses on studying chemical systems using molecular modelling methods."
"Quantum chemistry approaches explicitly model subatomic particles and their interactions."
"Inevitably computers are required to perform molecular modelling of any reasonably sized system."