Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Harder, better, faster, stronger: large-scale QM and QM/MM for
  predictive modeling in enzymes and proteins   Computational prediction of enzyme mechanism and protein function requires
accurate physics-based models and suitable sampling. We discuss recent advances
in large-scale quantum mechanical (QM) modeling of biochemical systems that
have reduced the cost of high-accuracy models. Trade-offs between sampling and
accuracy have motivated modeling with molecular mechanics (MM) in a multi-scale
QM/MM or iterative approach. Limitations to both conventional density
functional theory (DFT) and classical MM force fields remain for describing
non-covalent interactions in comparison to experiment or wavefunction theory.
Because predictions of enzyme action (i.e., electrostatics), free energy
barriers, and mechanisms are sensitive to the protocol and embedding method in
QM/MM, convergence tests and systematic methods for quantifying QM-level
interactions are a needed, active area of development.

31
The categories of this paper are: ao-sci
34
The categories of this paper are: chem-ph
1
The categories of this paper are: cs
20
The categories of this paper are: acc-phys
10
The categories of this paper are: q-bio
22
The categories of this paper are: chao-dyn
4
The categories of this paper are: cond-mat
33
The categories of this paper are: plasm-ph
27
The categories of this paper are: comp-gas
13
The categories of this paper are: quant-ph
17
The categories of this paper are: q-fin
26
The categories of this paper are: bayes-an
30
The categories of this paper are: q-alg
7
The categories of this paper are: hep-th
8
The categories of this paper are: hep-ex
14
The categories of this paper are: math-ph