Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Specific interactions of peripheral membrane proteins with lipids: what
  can molecular simulations show us?   Peripheral membrane proteins can reversibly and specifically bind to
biological membranes to carry out functions such as cell signalling, enzymatic
activity, or membrane remodelling. Structures of these proteins and of their
lipid-binding domains are typically solved in a soluble form, sometimes with a
lipid or lipid headgroup at the binding site. To provide a detailed molecular
view of peripheral membrane protein interactions with the membrane,
computational methods such as molecular dynamics (MD) simulations can be
applied. Here, we outline recent attempts to characterise these binding
interactions, focusing on both intracellular proteins such as PIP-binding
domains, and on extracellular proteins such as glycolipid-binding bacterial
exotoxins. We compare methods to identify and analyse lipid binding sites from
simulation data. We highlight recent work characterising the energetics of
these interactions using free energy calculations. We describe how improvements
in methodologies and computing power will help MD simulations to continue to
contribute to this field in the future.

2
The categories of this paper are: math
16
The categories of this paper are: stat
33
The categories of this paper are: plasm-ph
31
The categories of this paper are: ao-sci
32
The categories of this paper are: atom-ph
1
The categories of this paper are: cs
12
The categories of this paper are: nucl-th
4
The categories of this paper are: cond-mat
9
The categories of this paper are: nlin
35
The categories of this paper are: mtrl-th
37
The categories of this paper are: supr-con
23
The categories of this paper are: solv-int
18
The categories of this paper are: econ
13
The categories of this paper are: quant-ph
36
The categories of this paper are: cmp-lg
7
The categories of this paper are: hep-th