Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Implicit Ligand Theory: Rigorous Binding Free Energies and Thermodynamic
  Expectations from Molecular Docking   A rigorous formalism for estimating noncovalent binding free energies and
thermodynamic expectations from calculations in which receptor configurations
are sampled independently from the ligand is derived. Due to this separation,
receptor configurations only need to be sampled once, facilitating the use of
binding free energy calculations in virtual screening. Demonstrative
calculations on a host-guest system yield good agreement with previous free
energy calculations and isothermal titration calorimetry measurements. Implicit
ligand theory provides guidance on how to improve existing molecular docking
algorithms and insight into the concepts of induced fit and conformational
selection in noncovalent macromolecular recognition.

36
The categories of this paper are: cmp-lg
26
The categories of this paper are: bayes-an
30
The categories of this paper are: q-alg
0
The categories of this paper are: hep-ph
13
The categories of this paper are: quant-ph
35
The categories of this paper are: mtrl-th
14
The categories of this paper are: math-ph
8
The categories of this paper are: hep-ex
33
The categories of this paper are: plasm-ph
16
The categories of this paper are: stat
6
The categories of this paper are: astro-ph
5
The categories of this paper are: gr-qc
25
The categories of this paper are: patt-sol
28
The categories of this paper are: alg-geom
27
The categories of this paper are: comp-gas
29
The categories of this paper are: funct-an