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Effects of pressure on the structure of metmyoglobin: Molecular dynamics predictions for pressure unfolding through a molten globule intermediate

Floriano, Wely B. and Nascimento, Marco A. C. and Domont, Gilberto B. and Goddard, William A., III (1998) Effects of pressure on the structure of metmyoglobin: Molecular dynamics predictions for pressure unfolding through a molten globule intermediate. Protein Science, 7 (11). pp. 2301-2313. ISSN 0961-8368. PMCID PMC2143858. https://resolver.caltech.edu/CaltechAUTHORS:20190227-084325988

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Abstract

We investigated the pathway for pressure unfolding of metmyoglobin using molecular dynamics (MD) for a range of pressures (0. 1 MPa to 1. 2 GPa) and a temperature of 300 K. We find that the unfolding of metmyoglobin proceeds via a two‐step mechanism native → molten globule intermediate → unfolded, where the molten globule forms at 700 MPa. The simulation describes qualitatively the experimental behavior of metmyoglobin under pressure. We find that unfolding of the alpha‐helices follows the sequence of migrating hydrogen bonds (i, i + 4) → (i, i + 2).


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1002/pro.5560071107DOIArticle
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2143858PubMed CentralArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1998 The Protein Society. Manuscript accepted: 01 July 1998; Manuscript received: 04 February 1998. This research was supported in part by grants from the Brazilian Agencies: Financiadora de Estudos e Projetos (FINEP), Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ). It was also supported by a grant from DOE-OIT-BCTR (David Boron) and by NSF (CHE 95-12279). Additional support for the Materials Simulation Center (MSC) facilities came from the National Science Foundation (Grand Challenge Application Grant ASC 92-17368), DURIP (DAAG55-97-l-0140), Chevron Petroleum Technology Co., Asahi Chemical, Aramco, Owens-Corning, Exxon, Asahi Glass, Nippon Steel, Hercules, Avery Dennison, BP Chemical, and the Beckman Institute. Some calculations were carried out at the Illinois National Center for Supercomputing Applications (NCSA), funded by the National Science Foundation (NSF).
Funders:
Funding AgencyGrant Number
Financiadora de Estudos e Projetos (FINEP)UNSPECIFIED
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)UNSPECIFIED
Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
NSFCHE 95-12279
NSFASC 92-17368
Army Research Office (ARO)DAAG55-97-1-0140
Chevron Petroleum Technology Co.UNSPECIFIED
Asahi ChemicalUNSPECIFIED
AramcoUNSPECIFIED
Owens-CorningUNSPECIFIED
ExxonUNSPECIFIED
Asahi GlassUNSPECIFIED
Nippon SteelUNSPECIFIED
HerculesUNSPECIFIED
Avery DennisonUNSPECIFIED
BP ChemicalUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Subject Keywords:molecular dynamics; molten globule; myoglobin; pressure; unfolding
Issue or Number:11
PubMed Central ID:PMC2143858
Record Number:CaltechAUTHORS:20190227-084325988
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20190227-084325988
Official Citation:Floriano, W. B., Nascimento, M. A., Domont, G. B. and Goddard, W. A. (1998), Effects of pressure on the structure of metmyoglobin: Molecular dynamics predictions for pressure unfolding through a molten globule intermediate. Protein Science, 7: 2301-2313. doi:10.1002/pro.5560071107
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:93288
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:27 Feb 2019 17:01
Last Modified:03 Oct 2019 20:52

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