Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Master's degreeA master's degree (from Latin magister) is a postgraduate academic degree awarded by universities or colleges upon completion of a course of study demonstrating mastery or a high-order overview of a specific field of study or area of professional practice. A master's degree normally requires previous study at the bachelor's level, either as a separate degree or as part of an integrated course.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Academic degreeAn academic degree is a qualification awarded to a student upon successful completion of a course of study in higher education, usually at a college or university. These institutions often offer degrees at various levels, usually divided into undergraduate and postgraduate degrees. The most common undergraduate degree is the bachelor's degree, although some educational systems offer lower level undergraduate degrees such as associate and foundation degrees. Common postgraduate degrees include master's degrees and doctorates.
Associate degreeAn associate degree or associate's degree is an undergraduate degree awarded after a course of post-secondary study lasting two to three years. It is a level of academic qualification above a high school diploma and below a bachelor's degree. The first associate degrees were awarded in the UK (where they are no longer awarded) in 1873 before spreading to the US in 1898. In the United States, the associate degree may allow transfer into the third year of a bachelor's degree.
Bachelor's degreeA bachelor's degree (from Middle Latin baccalaureus) or baccalaureate (from Modern Latin baccalaureatus) is an undergraduate academic degree awarded by colleges and universities upon completion of a course of study lasting three to six years (depending on institution and academic discipline). The two most common bachelor's degrees are the Bachelor of Arts (BA) and the Bachelor of Science (BS or BSc).
Honours degreeHonours degree has various meanings in the context of different degrees and education systems. Most commonly it refers to a variant of the undergraduate bachelor's degree containing a larger volume of material or a higher standard of study, or both, rather than an "ordinary", "general" or "pass" bachelor's degree. Honours degrees are sometimes indicated by "Hons" after the degree abbreviation, with various punctuation according to local custom, e.g. "BA (Hons)", "B.A., Hons", etc.
GROMACSGROMACS is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers worldwide. GROMACS is one of the fastest and most popular software packages available, and can run on central processing units (CPUs) and graphics processing units (GPUs). It is free, open-source software released under the GNU General Public License (GPL), and starting with version 4.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Law degreeA law degree is an academic degree conferred for studies in law. Such degrees are generally preparation for legal careers. But while their curricula may be reviewed by legal authority, they do not confer a license themselves. A legal license is granted by examination, and exercised locally. The law degree can have local, international, and world-wide aspects, such as in England and Wales, where the Legal Practice Course or passing Solicitors Qualifying Examination (SQE) is required to become a solicitor or the Bar Professional Training Course (BPTC) to become a barrister.
Engineer's degreeAn engineer's degree is an advanced academic degree in engineering which is conferred in Europe, some countries of Latin America, North Africa and a few institutions in the United States. The degree may require a thesis but always requires a non-abstract project. Through the Canadian Engineering Accreditation Board (CEAB), Engineers Canada accredits Canadian undergraduate engineering programs that meet the standards of the profession.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
Honorary degreeAn honorary degree is an academic degree for which a university (or other degree-awarding institution) has waived all of the usual requirements. It is also known by the Latin phrases honoris causa ("for the sake of the honour") or ad honorem ("to the honour"). The degree is typically a doctorate or, less commonly, a master's degree, and may be awarded to someone who has no prior connection with the academic institution or no previous postsecondary education.
Coarse-grained modelingCoarse-grained modeling, coarse-grained models, aim at simulating the behaviour of complex systems using their coarse-grained (simplified) representation. Coarse-grained models are widely used for molecular modeling of biomolecules at various granularity levels. A wide range of coarse-grained models have been proposed. They are usually dedicated to computational modeling of specific molecules: proteins, nucleic acids, lipid membranes, carbohydrates or water.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Multiple instruction, multiple dataIn computing, multiple instruction, multiple data (MIMD) is a technique employed to achieve parallelism. Machines using MIMD have a number of processors that function asynchronously and independently. At any time, different processors may be executing different instructions on different pieces of data. MIMD architectures may be used in a number of application areas such as computer-aided design/computer-aided manufacturing, simulation, modeling, and as communication switches.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
Single instruction, multiple dataSingle instruction, multiple data (SIMD) is a type of parallel processing in Flynn's taxonomy. SIMD can be internal (part of the hardware design) and it can be directly accessible through an instruction set architecture (ISA), but it should not be confused with an ISA. SIMD describes computers with multiple processing elements that perform the same operation on multiple data points simultaneously. Such machines exploit data level parallelism, but not concurrency: there are simultaneous (parallel) computations, but each unit performs the exact same instruction at any given moment (just with different data).
Wave functionIn quantum physics, a wave function (or wavefunction), represented by the Greek letter Ψ, is a mathematical description of the quantum state of an isolated quantum system. In the Copenhagen interpretation of quantum mechanics, the wave function is a complex-valued probability amplitude; the probabilities for the possible results of the measurements made on a measured system can be derived from the wave function. The most common symbols for a wave function are the Greek letters ψ and Ψ (lower-case and capital psi, respectively).
