ABSTRACT
With recent advances in computer hardware and computational
methods, molecular modeling has been increasingly employed
to simulate biomolecules and materials, and demonstrated to
be powerful in elucidating new insights into structure-dynamics-
function relationships [1], as well as facilitating the design of new
drugs [2], catalysts and materials [3]. The foundation of molecular
modeling is ab initio quantum mechanics, which in principle would
provide the most rigorous potential energy surface to describe
a molecular system; however, its applicability to large systems
will be much limited for the foreseeable future due to its high
computational cost. Currently, to model most molecular processes
that do not involve chemical reactions, such as protein folding,
biomolecular recognition, and macromolecular assembly, a widely
applied method is the molecular mechanical force field. Meanwhile,
it has long been recognized that due to limitations in currently
available force fields, the power of molecular modeling has been
hampered.