BIN-SX-Molecular forcefields
Molecular Forcefields
Keywords: Principles and components - molecular mechanics, and statistical pseudo-energies.
Contents
Abstract
A brief introduction to molecular forcefields.
This unit ...
Prerequisites
You need the following preparation before beginning this unit. If you are not familiar with this material from courses you took previously, you need to prepare yourself from other information sources:
- Properties of atoms: the periodic system, covalent and non-covalent interactions; naming atoms and molecules;
- Properties of molecules: molecular structure, the hydrophobic effect; stereochemistry; steric complementarity as the foundation of molecular function.
- Physical chemistry: Kinetics and equilibria, transition states, chemical reactions; enthalpy, entropy and free energy; acid-base equilibria, Boltzmann's law.
You need to complete the following units before beginning this one:
Objectives
This unit will ...
- ... briefly introduce molecular mechanics and statistical forcefields.
Outcomes
After working through this unit you ...
- ... are familar with the components of a molecular mechanics forcefield, and how statistical forcefields are constructed.
Deliverables
- Time management: Before you begin, estimate how long it will take you to complete this unit. Then, record in your course journal: the number of hours you estimated, the number of hours you worked on the unit, and the amount of time that passed between start and completion of this unit.
- Journal: Document your progress in your Course Journal. Some tasks may ask you to include specific items in your journal. Don't overlook these.
- Insights: If you find something particularly noteworthy about this unit, make a note in your insights! page.
Contents
Task:
- Read the introductory notes on forcefields for macromolecular structure analysis.
Further reading, links and resources
| Guvench & MacKerell (2008) Comparison of protein force fields for molecular dynamics simulations. Methods Mol Biol 443:63-88. (pmid: 18446282) |
|
[ PubMed ] [ DOI ] In the context of molecular dynamics simulations of proteins, the term "force field" refers to the combination of a mathematical formula and associated parameters that are used to describe the energy of the protein as a function of its atomic coordinates. In this review, we describe the functional forms and parameterization protocols of the widely used biomolecular force fields Amber, CHARMM, GROMOS, and OPLS-AA. We also summarize the ability of various readily available noncommercial molecular dynamics packages to perform simulations using these force fields, as well as to use modern methods for the generation of constant-temperature, constant-pressure ensembles and to treat long-range interactions. Finally, we finish with a discussion of the ability of these force fields to support the modeling of proteins in conjunction with nucleic acids, lipids, carbohydrates, and/or small molecules. |
Notes
Self-evaluation
If in doubt, ask! If anything about this learning unit is not clear to you, do not proceed blindly but ask for clarification. Post your question on the course mailing list: others are likely to have similar problems. Or send an email to your instructor.
About ...
Author:
- Boris Steipe <boris.steipe@utoronto.ca>
Created:
- 2017-08-05
Modified:
- 2017-10-29
Version:
- 1.0
Version history:
- 1.0 First live version
- 0.1 First stub
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