Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Concerted Rolling and Membrane Penetration Revealed by Atomistic
  Simulations of Antimicrobial Peptides   Short peptides with antimicrobial activity have therapeutic potential for
treating bacterial infections. Mechanisms of actions for antimicrobial peptides
require binding the biological membrane of their target, which often represents
a key mechanistic step. A multitude of data-driven approaches have been
developed to predict potential antimicrobial peptide sequences; however, these
methods are usually agnostic to the physical interactions between the peptide
and the membrane. Towards developing higher throughput screening methodologies,
here we use Markov State Modeling and all-atom molecular dynamics simulations
to quantify the membrane binding and insertion kinetics of three prototypical
and antimicrobial peptides (alpha-helical magainin 2 and PGLa and beta-hairpin
tachyplesin 1). By leveraging a set of collective variables that capture the
essential physics of the amphiphilic and cationic peptide-membrane interactions
we reveal how the slowest kinetic process of membrane insertion is the dynamic
rolling of the peptide from a prebound to fully inserted state. These results
add critical details to how antimicrobial peptides insert into bacterial
membranes.

33
The categories of this paper are: plasm-ph
17
The categories of this paper are: q-fin
28
The categories of this paper are: alg-geom
13
The categories of this paper are: quant-ph
18
The categories of this paper are: econ
29
The categories of this paper are: funct-an
21
The categories of this paper are: adap-org
1
The categories of this paper are: cs
30
The categories of this paper are: q-alg
15
The categories of this paper are: nucl-ex
27
The categories of this paper are: comp-gas
31
The categories of this paper are: ao-sci
24
The categories of this paper are: dg-ga
20
The categories of this paper are: acc-phys
19
The categories of this paper are: eess
25
The categories of this paper are: patt-sol