Free energy approximations in simple lattice proteins

Dirk Reith; Thomas Huber; Florian Müller-Plathe; Andrew E. Torda

doi:10.1063/1.1350575

Free energy approximations in simple lattice proteins

Dirk Reith^*, Thomas Huber, Florian Müller-Plathe, Andrew E. Torda

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

The feasibility and utility of pairwise free energy terms in simple lattice proteins were assessed by a series of approximations. Approximating the true free energy with pairwise interactions gave a poor fit with little transferability between systems of different size. Addition of extra artificial terms yield better fits but it does not improve generalization from one system size to another. Also, it is difficult to distinguish folding from unfolding sequences via approximated free energies.

Original language	English
Pages (from-to)	4998-5005
Number of pages	8
Journal	Journal of Chemical Physics
Volume	114
Issue number	11
DOIs	https://doi.org/10.1063/1.1350575
Publication status	Published - 15 Mar 2001

Access to Document

10.1063/1.1350575

Cite this

@article{0510f2a1d3de4ef68bf81a43d74c546e,

title = "Free energy approximations in simple lattice proteins",

abstract = "The feasibility and utility of pairwise free energy terms in simple lattice proteins were assessed by a series of approximations. Approximating the true free energy with pairwise interactions gave a poor fit with little transferability between systems of different size. Addition of extra artificial terms yield better fits but it does not improve generalization from one system size to another. Also, it is difficult to distinguish folding from unfolding sequences via approximated free energies.",

author = "Dirk Reith and Thomas Huber and Florian M{\"u}ller-Plathe and Torda, {Andrew E.}",

year = "2001",

month = mar,

day = "15",

doi = "10.1063/1.1350575",

language = "English",

volume = "114",

pages = "4998--5005",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "11",

}

TY - JOUR

T1 - Free energy approximations in simple lattice proteins

AU - Reith, Dirk

AU - Huber, Thomas

AU - Müller-Plathe, Florian

AU - Torda, Andrew E.

PY - 2001/3/15

Y1 - 2001/3/15

N2 - The feasibility and utility of pairwise free energy terms in simple lattice proteins were assessed by a series of approximations. Approximating the true free energy with pairwise interactions gave a poor fit with little transferability between systems of different size. Addition of extra artificial terms yield better fits but it does not improve generalization from one system size to another. Also, it is difficult to distinguish folding from unfolding sequences via approximated free energies.

AB - The feasibility and utility of pairwise free energy terms in simple lattice proteins were assessed by a series of approximations. Approximating the true free energy with pairwise interactions gave a poor fit with little transferability between systems of different size. Addition of extra artificial terms yield better fits but it does not improve generalization from one system size to another. Also, it is difficult to distinguish folding from unfolding sequences via approximated free energies.

UR - http://www.scopus.com/inward/record.url?scp=0035868445&partnerID=8YFLogxK

U2 - 10.1063/1.1350575

DO - 10.1063/1.1350575

M3 - Article

SN - 0021-9606

VL - 114

SP - 4998

EP - 5005

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

Free energy approximations in simple lattice proteins

Abstract

Access to Document

Other files and links

Fingerprint

Cite this