Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Deciphering intrinsic inter-subunit couplings that lead to sequential
  hydrolysis of F1-ATPase ring   The rotary sequential hydrolysis of metabolic machine F1-ATPase is a
prominent feature to reveal high coordination among multiple chemical sites on
the stator F1 ring, which also contributes to tight coupling between the
chemical reaction and central {\gamma}-shaft rotation. High-speed AFM
experiments discovered that the sequential hydrolysis was maintained on the F1
ring even in the absence of the {\gamma} rotor. To explore how the intrinsic
sequential performance arises, we computationally investigated essential
inter-subunit couplings on the hexameric ring of mitochondrial and bacterial
F1. We first reproduced the sequential hydrolysis schemes as experimentally
detected, by simulating tri-site ATP hydrolysis cycles on the F1 ring upon
kinetically imposing inter-subunit couplings to substantially promote the
hydrolysis products release. We found that it is key for certain ATP binding
and hydrolysis events to facilitate the neighbor-site ADP and Pi release to
support the sequential hydrolysis. The kinetically feasible couplings were then
scrutinized through atomistic molecular dynamics simulations as well as
coarse-grained simulations, in which we enforced targeted conformational
changes for the ATP binding or hydrolysis. Notably, we detected the
asymmetrical neighbor-site opening that would facilitate the ADP release upon
the enforced ATP binding, and computationally captured the complete Pi release
through charge hopping upon the enforced neighbor-site ATP hydrolysis. The
ATP-hydrolysis triggered Pi release revealed in current TMD simulation confirms
a recent prediction made from statistical analyses of single molecule
experimental data in regard to the role ATP hydrolysis plays. Our studies,
therefore, elucidate both the concerted chemical kinetics and underlying
structural dynamics of the inter-subunit couplings that lead to the rotary
sequential hydrolysis of the F1 ring.

20
The categories of this paper are: acc-phys
2
The categories of this paper are: math
34
The categories of this paper are: chem-ph
13
The categories of this paper are: quant-ph
4
The categories of this paper are: cond-mat
26
The categories of this paper are: bayes-an
28
The categories of this paper are: alg-geom
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The categories of this paper are: solv-int
36
The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
27
The categories of this paper are: comp-gas
35
The categories of this paper are: mtrl-th
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The categories of this paper are: funct-an
5
The categories of this paper are: gr-qc
33
The categories of this paper are: plasm-ph
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The categories of this paper are: q-fin