"Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems."
This subfield studies the use of computer simulations to predict chemical behavior.
Quantum Mechanics: A mathematical framework for understanding the behavior of particles at the atomic and subatomic level.
Atomic and molecular structure: The arrangement of atoms and molecules and their properties.
Force Fields: Mathematical expressions that describe how atoms and molecules interact with each other.
Chemical bonding: The formation and breaking of chemical bonds between atoms and molecules.
Statistical Mechanics: The study of the behavior of large numbers of particles.
Molecular Dynamics: A simulation technique that computes the motion of molecules as they interact with each other and their environment.
Quantum Chemistry: Theoretical techniques of quantum mechanics to the study of atoms and molecules.
Density Functional Theory: A computational method for mapping the electronic structure of molecules.
Molecular Docking: A technique for determining the binding of a ligand (small molecule) to a receptor (a larger molecule).
Molecular mechanics: A computational method for describing the energy of a molecule as a function of its geometry.
Quantum Monte Carlo: A stochastic method used to solve the Schrödinger equation.
Molecular Spectroscopy: The study of the interaction of electromagnetic radiation and molecules.
Electronic structure: The fundamental basis for understanding chemical and physical properties.
Vibrational Spectroscopy: The movements of the atoms in a molecule.
Chemical kinetics: The study of rates and mechanisms of chemical reactions.
Computational methods: Algorithms and techniques used to solve problems in computational chemistry.
Solvation Models: Methods to simulate solvent, especially important in biological systems.
Chemical Reaction Dynamics: The study of the motion of atoms and molecules in chemical reactions.
Metabolism: The breakdown and synthesis of molecules in living systems.
Computational Material Science: Study of materials using computational techniques.
Molecular Modeling: The generation and manipulation of models of molecules to study their properties.
Crystallography: The determination of the arrangement of atoms in a crystal.
Biophysics: The application of the principles of physics to the study of biological systems.
Drug Design: Designing drugs using computational techniques.
Quantum Electrodynamics: The study of the interactions between light and matter.
Molecular Mechanics: This method is based on classical mechanics and is used to study the energy and geometry of molecular structures. It is widely used in the study of macromolecules, such as proteins.
Quantum Mechanics: Quantum mechanics is the study of the behavior of atomic and subatomic particles. It is a fundamental theory that provides the basis for the understanding of chemical structures, and their properties (such as electronic structures).
Computational Chemical Dynamics: This method is used to study the behavior of chemical reactions and processes over time. It is an approach that applies principles of physics and chemistry to the study of the dynamics of reactions.
Density Functional Theory: This method is used to calculate the electronic structure and properties of molecules. It does not require explicit information about individual electrons and can be used to study large systems.
Molecular Dynamics: This method is used to simulate the motion of atoms and molecules over time. It can be used to study the behavior of systems under different conditions, such as temperature or pressure.
Quantum Chemistry: Quantum chemistry is the study of chemical systems and processes using quantum mechanics. It allows for the calculation of the electronic structure and properties of molecules, such as their binding energies and reaction rates.
Statistical Mechanics: Statistical mechanics is a method used to deduce the properties of a large collection of particles based on a few fundamental principles. It is used to study the thermodynamics of molecular systems and other complex behaviors such as phase transitions.
Computational Materials Science: This method is used to study the properties of materials, such as their electronic, magnetic, mechanical, and thermal properties. It is widely used in the design of new materials with specific properties.
Molecular Quantum Electrodynamics: This method is used to study the interaction of molecules with light. It is important in the study of photochemistry, photophysics, and spectroscopy.
Ab Initio Methods: Ab initio methods are based on first principles and do not use any experimental or empirical data. They allow for the calculation of the electronic structures and properties of molecules and are used in a variety of applications.
"It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids."
"Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity, or other spectroscopic quantities."
"While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena."
"It is widely used in the design of new drugs and materials."
"The computer time and other resources (such as memory and disk space) increase quickly with the size of the system being studied."
"Ab initio methods are based entirely on quantum mechanics and basic physical constants."
"Both ab initio and semi-empirical approaches involve approximations. These range from simplified forms of the first-principles equations that are easier or faster to solve, to approximations limiting the size of the system, to fundamental approximations to the underlying equations that are required to achieve any solution to them at all."
"For example, most ab initio calculations make the Born–Oppenheimer approximation, which greatly simplifies the underlying Schrödinger equation by assuming that the nuclei remain in place during the calculation."
"The goal of computational chemistry is to minimize this residual error while keeping the calculations tractable."
"In some cases, the details of electronic structure are less important than the long-time phase space behavior of molecules. This is the case in conformational studies of proteins and protein-ligand binding thermodynamics."
"Furthermore, cheminformatics uses even more empirical (and computationally cheaper) methods like machine learning based on physicochemical properties."
"One typical problem in cheminformatics is to predict the binding affinity of drug molecules to a given target."
"Other problems include predicting binding specificity, off-target effects, toxicity, and pharmacokinetic properties."
"Apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form."
"The computer time and other resources (such as memory and disk space) increase quickly with the size of the system being studied."
"Most ab initio calculations make the Born–Oppenheimer approximation."
"Examples of such properties are structure, absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity, or other spectroscopic quantities."
"Both ab initio and semi-empirical approaches involve approximations, but ab initio methods are based entirely on quantum mechanics and basic physical constants."
"The purpose is to enable longer simulations of molecular dynamics, as these classical approximations are computationally less intensive than electronic calculations."