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Force Fields for Classical Molecular Dynamics

2012; Springer Science+Business Media; Linguagem: Inglês

10.1007/978-1-62703-017-5_8

1940-6029

Luca Monticelli, D. Peter Tieleman,

Lipid Membrane Structure and Behavior

In this chapter we review the basic features and the principles underlying molecular mechanics force fields commonly used in molecular modeling of biological macromolecules. We start by summarizing the historical background and then describe classical pairwise additive potential energy functions. We introduce the problem of the calculation of nonbonded interactions, of particular importance for charged macromolecules. Different parameterization philosophies are then presented, followed by a section on force field validation. We conclude with a brief overview on future perspectives for the development of classical force fields.