Simulations of the bis-penicillamine enkephalin in sodium chloride solution: A parameter study

Gail E. Marlow; B. Montgomery Pettitt

doi:10.1002/1097-0282(2001)60:2<134::AID-BIP1009>3.0.CO;2-M

Simulations of the bis-penicillamine enkephalin in sodium chloride solution: A parameter study

Gail E. Marlow, B. Montgomery Pettitt

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

9 Scopus citations

Abstract

A simulation study of DPDPE in sodium chloride solution has been performed and compared with previous simulations using a different interaction potential for the ions. Both global thermodynamics as well as a characterization of association to DPDPE have been calculated. We show that the parameters used for the ions have a profound effect on the association to the peptide in 1M NaCl. The observed differences suggest that individual associations in these and previous simulations are sensitive to parameters.

Original language	English (US)
Pages (from-to)	134-152
Number of pages	19
Journal	Biopolymers - Peptide Science Section
Volume	60
Issue number	2
DOIs	https://doi.org/10.1002/1097-0282(2001)60:2<134::AID-BIP1009>3.0.CO;2-M
State	Published - 2001
Externally published	Yes

Keywords

Bis-penicillamine enkephalin
Sodium chloride
Thermodynamics

ASJC Scopus subject areas

Biophysics
Biochemistry
Biomaterials
Organic Chemistry

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10.1002/1097-0282(2001)60:2<134::AID-BIP1009>3.0.CO;2-M

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title = "Simulations of the bis-penicillamine enkephalin in sodium chloride solution: A parameter study",

abstract = "A simulation study of DPDPE in sodium chloride solution has been performed and compared with previous simulations using a different interaction potential for the ions. Both global thermodynamics as well as a characterization of association to DPDPE have been calculated. We show that the parameters used for the ions have a profound effect on the association to the peptide in 1M NaCl. The observed differences suggest that individual associations in these and previous simulations are sensitive to parameters.",

keywords = "Bis-penicillamine enkephalin, Sodium chloride, Thermodynamics",

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AU - Marlow, Gail E.

AU - Montgomery Pettitt, B.

PY - 2001

Y1 - 2001

N2 - A simulation study of DPDPE in sodium chloride solution has been performed and compared with previous simulations using a different interaction potential for the ions. Both global thermodynamics as well as a characterization of association to DPDPE have been calculated. We show that the parameters used for the ions have a profound effect on the association to the peptide in 1M NaCl. The observed differences suggest that individual associations in these and previous simulations are sensitive to parameters.

AB - A simulation study of DPDPE in sodium chloride solution has been performed and compared with previous simulations using a different interaction potential for the ions. Both global thermodynamics as well as a characterization of association to DPDPE have been calculated. We show that the parameters used for the ions have a profound effect on the association to the peptide in 1M NaCl. The observed differences suggest that individual associations in these and previous simulations are sensitive to parameters.

KW - Bis-penicillamine enkephalin

KW - Sodium chloride

KW - Thermodynamics

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AN - SCOPUS:0034864646

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JO - Biopolymers - Peptide Science Section

JF - Biopolymers - Peptide Science Section

IS - 2

ER -

Simulations of the bis-penicillamine enkephalin in sodium chloride solution: A parameter study

Abstract

Keywords

ASJC Scopus subject areas

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