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Molecular mechanics

Molecular mechanics is a computational approach that uses classical physics to model the potential energy of a molecular system. It provides a mathematical framework for understanding the energetics of molecules and their interactions. In molecular mechanics, the potential energy of a system is calculated using a force field, which is a set of equations and parameters that describe the various components contributing to the overall energy. These components include bond stretching, angle bending, torsional terms, and non-bonded interactions. By understanding the principles of molecular mechanics, we can gain valuable insights into the behavior of molecules and their potential as drug candidates.

TODO:

  1. Chapter 6 of Kumar, T. D. A. (2022). Drug Design: A Conceptual Overview. CRC Press. DOI: 10.1201/9781003298755 ↩

  2. Braun, E., Gilmer, J., Mayes, H. B., Mobley, D. L., Monroe, J. I., Prasad, S., & Zuckerman, D. M. (2018). Best Practices for Foundations in Molecular Simulations [Article v1.0]. Living Journal of Computational Molecular Science, 1(1), 5957. DOI: 10.33011/livecoms.1.1.5957 ↩

  3. Chapter 2 of Jensen, F. (2017). Introduction to computational chemistry. John wiley & sons. ↩

  4. Chapter 2 of Cramer, C. J. (2013). Chapter 2 of Essentials of computational chemistry: Theories and models. John Wiley & Sons. ↩

  5. Chapter 4 of Leach, A. R. (2001). Molecular modelling: Principles and applications. Pearson education. ↩