An information theoretic approach to macromolecular modeling: II. Force fields.

Abstract:

:In this article, we explore the information content of molecular force-field calculations. We make use of exhaustive lattice models of molecular conformations and reduced alphabet sequences to determine the relative resolving power of pairwise interaction-based force fields. We find that sequence-specific interactions that operate over longer distances offer greater amounts of information than nearest-neighbor or non-sequence-specific interactions. In a companion article in this issue, we explored the information content of sequence alignment procedures and the calculation of gap penalties. Both articles have implications for protein and nucleic-acid computations.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Aynechi T,Kuntz ID

doi

10.1529/biophysj.105.059618

subject

Has Abstract

pub_date

2005-11-01 00:00:00

pages

3008-16

issue

5

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(05)72944-1

journal_volume

89

pub_type

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