Abstract

With recent advances in X-ray crystallography of membrane proteins promising many new high-resolution structures, molecular dynamics simulations will become increasingly valuable for understanding membrane protein function, as they can reveal the dynamic behavior concealed in the static structures. Dramatic increases in computational power, in synergy with more efficient computational methodologies, now allow us to carry out molecular dynamics simulations of any structurally known membrane protein in its native environment, covering timescales of up to 0.1 μs. At the frontiers of membrane protein simulations are ion channels, aquaporins, passive and active transporters, and bioenergetic proteins.

Original languageEnglish (US)
Pages (from-to)423-431
Number of pages9
JournalCurrent Opinion in Structural Biology
Volume15
Issue number4
DOIs
StatePublished - Aug 1 2005

Fingerprint

Lipid Bilayers
Molecular Dynamics Simulation
Membrane Proteins
Proteins
Aquaporins
X Ray Crystallography
Ion Channels
Energy Metabolism

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology

Cite this

Molecular dynamics simulations of proteins in lipid bilayers. / Gumbart, James; Wang, Yi; Aksimentiev, Alekseij; Tajkhorshid, Emad; Schulten, Klaus.

In: Current Opinion in Structural Biology, Vol. 15, No. 4, 01.08.2005, p. 423-431.

Research output: Contribution to journalReview article

@article{2cbabd13ebd245abb0052aa665d711f7,
title = "Molecular dynamics simulations of proteins in lipid bilayers",
abstract = "With recent advances in X-ray crystallography of membrane proteins promising many new high-resolution structures, molecular dynamics simulations will become increasingly valuable for understanding membrane protein function, as they can reveal the dynamic behavior concealed in the static structures. Dramatic increases in computational power, in synergy with more efficient computational methodologies, now allow us to carry out molecular dynamics simulations of any structurally known membrane protein in its native environment, covering timescales of up to 0.1 μs. At the frontiers of membrane protein simulations are ion channels, aquaporins, passive and active transporters, and bioenergetic proteins.",
author = "James Gumbart and Yi Wang and Alekseij Aksimentiev and Emad Tajkhorshid and Klaus Schulten",
year = "2005",
month = "8",
day = "1",
doi = "10.1016/j.sbi.2005.07.007",
language = "English (US)",
volume = "15",
pages = "423--431",
journal = "Current Opinion in Structural Biology",
issn = "0959-440X",
publisher = "Elsevier Limited",
number = "4",

}

TY - JOUR

T1 - Molecular dynamics simulations of proteins in lipid bilayers

AU - Gumbart, James

AU - Wang, Yi

AU - Aksimentiev, Alekseij

AU - Tajkhorshid, Emad

AU - Schulten, Klaus

PY - 2005/8/1

Y1 - 2005/8/1

N2 - With recent advances in X-ray crystallography of membrane proteins promising many new high-resolution structures, molecular dynamics simulations will become increasingly valuable for understanding membrane protein function, as they can reveal the dynamic behavior concealed in the static structures. Dramatic increases in computational power, in synergy with more efficient computational methodologies, now allow us to carry out molecular dynamics simulations of any structurally known membrane protein in its native environment, covering timescales of up to 0.1 μs. At the frontiers of membrane protein simulations are ion channels, aquaporins, passive and active transporters, and bioenergetic proteins.

AB - With recent advances in X-ray crystallography of membrane proteins promising many new high-resolution structures, molecular dynamics simulations will become increasingly valuable for understanding membrane protein function, as they can reveal the dynamic behavior concealed in the static structures. Dramatic increases in computational power, in synergy with more efficient computational methodologies, now allow us to carry out molecular dynamics simulations of any structurally known membrane protein in its native environment, covering timescales of up to 0.1 μs. At the frontiers of membrane protein simulations are ion channels, aquaporins, passive and active transporters, and bioenergetic proteins.

UR - http://www.scopus.com/inward/record.url?scp=23044476985&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=23044476985&partnerID=8YFLogxK

U2 - 10.1016/j.sbi.2005.07.007

DO - 10.1016/j.sbi.2005.07.007

M3 - Review article

C2 - 16043343

AN - SCOPUS:23044476985

VL - 15

SP - 423

EP - 431

JO - Current Opinion in Structural Biology

JF - Current Opinion in Structural Biology

SN - 0959-440X

IS - 4

ER -