- "Potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors."
Mathematical function used to describe the potential energy of a system.
Basic concepts of force fields: This covers the fundamentals of force fields, including the types of interactions (bonded and non-bonded) and how they are represented in force field calculations.
Molecular mechanics: This is a subfield of computational chemistry that involves the calculation of potential energy surfaces based on the molecular structure.
Energy minimization algorithms: These are numerical algorithms that are used to reduce the potential energy of a molecule to its lowest possible value.
Quantum mechanical force fields: These are force fields that incorporate quantum mechanical effects into the calculations.
Parameterization of force fields: This involves the calibration of force field parameters to accurately reflect experimental data.
Parameter sensitivity analysis: This involves investigating the effect of varying the values of force field parameters on the calculated properties of a molecule.
Comparison of different force fields: This involves evaluating the accuracy and performance of different force fields for a given set of molecules.
Molecular dynamics simulations: This involves the use of force fields to simulate the motion of molecules over time.
Free energy calculations: These are calculations that are used to determine the thermodynamic properties of a molecule, such as its Gibbs free energy.
Protein-ligand interactions: This involves the application of force fields to study the interactions between proteins and ligands, which are important in drug discovery.
Molecular docking: This involves the use of force fields to predict the binding of small molecules to proteins.
Solvent effects: This involves the incorporation of solvent effects into force field calculations to study molecular reactions in solution.
Coarse-grained force fields: These are force fields that simplify the representation of molecules by grouping atoms together into larger particles.
Multiscale modeling: This involves the integration of different levels of molecular modeling, from quantum mechanics to molecular mechanics, to simulate complex molecular systems.
Electrostatic Force Field: Electrostatic force fields simulate intra- and intermolecular nonbonded interactions between charged and polar atoms.
Van der Waals Force Field: Van der Waals force fields capture the non-covalent interactions between non-polar atoms, which occur due to temporary dipoles or induced dipoles.
Bonded Force Field: Bonded force fields model the covalent and ionic bonds between atoms and include parameters such as bond length, bond angle, and dihedral angle.
Polarizable Force Field: Polarizable force fields include additional parameters to account for induced polarization of atoms under an electric field, which allows for the simulation of systems with highly polar or charged molecules.
Reactive Force Field: Reactive force fields incorporate additional parameters to allow for simulations of chemical reactions and bond breaking/formation.
Coarse-grained Force Field: Coarse-grained force fields simplify the representation of molecules by grouping atoms into larger particles, such as beads or spheres, which reduces the computational cost of simulations.
Quantum Mechanical Force Field: Quantum mechanical force fields use first principles calculations to model molecular interactions, taking into account quantum mechanical effects such as electron delocalization and resonance.
Empirical Force Field: Empirical force fields are developed through fitting to experimental data, such as x-ray diffraction structures or vibrational spectra, and can be tailored to specific molecular systems.
Fragment-Based Force Field: Fragment-based force fields divide the molecule into smaller parts, or fragments, and then calculate the parameters for the whole molecule based on the parameters of the fragments.
Hybrid Force Field: Hybrid force fields combine multiple types of force fields, such as a classical electrostatic force field for the non-polar interactions and a quantum mechanical force field for the polar interactions, to capture a broader range of molecular interactions.
- "The term potential energy was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to the ancient Greek philosopher Aristotle's concept of potentiality."
- "Common types of potential energy include the gravitational potential energy of an object, the elastic potential energy of an extended spring, and the electric potential energy of an electric charge in an electric field."
- "The unit for energy in the International System of Units (SI) is the joule, which has the symbol J."
- "Potential energy is associated with forces that act on a body in a way that the total work done by these forces on the body depends only on the initial and final positions of the body in space."
- "These forces, whose total work is path independent, are called conservative forces."
- "If the force acting on a body varies over space, then one has a force field; such a field is described by vectors at every point in space, which is in turn called a vector field."
- "A conservative vector field can be simply expressed as the gradient of a certain scalar function, called a scalar potential."
- "The term potential energy was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to the ancient Greek philosopher Aristotle's concept of potentiality."
- "The energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors."
- "Gravitational potential energy of an object, elastic potential energy of an extended spring, and electric potential energy of an electric charge in an electric field."
- "The joule, which has the symbol J."
- "Conservative forces."
- "A conservative vector field can be simply expressed as the gradient of a certain scalar function, called a scalar potential."
- "The total work done by these forces on the body depends only on the initial and final positions of the body in space."
- "William Rankine, a 19th-century Scottish engineer and physicist."
- "Ancient Greek philosopher Aristotle's concept of potentiality."
- "Factors such as the object's position relative to other objects, stresses within itself, its electric charge, or other factors."
- "Gravitational potential energy, elastic potential energy, and electric potential energy."
- "The symbol J represents the joule, the unit for energy in the International System of Units."