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Computational Molecular Modelling

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Computer Simulations in Molecular Biology

Part of the book series: Scientific Computation ((SCIENTCOMP))

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Abstract

In this chapter, we discuss the computational molecular modelling strategies. In particular, the CHARMM molecular mechanics force field of biomolecules is introduced and its parametrisation. For more information about other molecular mechanics force fields and molecular modelling strategies, one can consider the following literature (Leach 2001). Besides, we will discuss some new initiatives for the force field development, such as ForceBalance, machine learning, and open force field (OpenFF) approaches.

The chapter aims to introduce the computational molecular modelling strategies. The focus is on the CHARMM molecular mechanics force field.

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Authors and Affiliations

  1. Computer Engineering, International Balkan University, Skopje, North Macedonia

    Hiqmet Kamberaj

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  1. Hiqmet Kamberaj
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Correspondence to Hiqmet Kamberaj .

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Kamberaj, H. (2023). Computational Molecular Modelling. In: Computer Simulations in Molecular Biology. Scientific Computation. Springer, Cham. https://doi.org/10.1007/978-3-031-34839-6_6

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