Molecular dynamics study of aquaporin-1 water channel in a lipid bilayer

被引：80

作者：

Zhu, FQ ^{[1
]}

Tajkhorshid, E ^{[1
]}

Schulten, K ^{[1
]}

机构：

[1] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA

来源：

FEBS LETTERS | 2001年 / 504卷 / 03期

关键词：

aquaporin; molecular dynamics; water conduction; Asn-Pro-Ala motif; channel structure; aquaporin-1;

D O I：

10.1016/S0014-5793(01)02749-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The aquaporin-1 water channel was modeled in a palmitoyl-oleoyl-phosphatidyl-choline lipid bilayer, by means of molecular dynamics simulations. Interaction of the protein with the membrane and inter-monomer interactions were analyzed. Structural features of the channel important for its biological function, including the Asn-Pro-Ala (NTA) motifs, and the diffusion of water molecules into the channels, were investigated. Simulations revealed the formation of single file water inside the channels for certain relative positions of the NPA motifs. (C) 2001 Federation of European Biochemical Societies. Published by Elsevier Science B.V. All rights reserved.

引用

页码：212 / 218

页数：7

共 40 条

[11]

GRUBMULLER H, 1996, SOLVATE V 1 0 THEORE

[12] Structural determinants of MscL gating studied by molecular dynamics simulations [J].

Gullingsrud, J ;

Kosztin, D ;

Schulten, K .

BIOPHYSICAL JOURNAL, 2001, 80 (05) :2074-2081

[13] MOLECULAR-DYNAMICS SIMULATION OF A BILAYER OF 200 LIPIDS IN THE GEL AND IN THE LIQUID-CRYSTAL PHASES [J].

HELLER, H ;

SCHAEFER, M ;

SCHULTEN, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (31) :8343-8360

[14] Microbial MIP channels [J].

Hohmann, S ;

Bill, RM ;

Kayingo, G ;

Prior, BA .

TRENDS IN MICROBIOLOGY, 2000, 8 (01) :33-38

[15] VMD: Visual molecular dynamics [J].

Humphrey, W ;

Dalke, A ;

Schulten, K .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1996, 14 (01) :33-38

[16] The role of aquaporins in cellular and whole plant water balance [J].

Johansson, I ;

Karlsson, M ;

Johanson, U ;

Larsson, C ;

Kjellbom, P .

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 2000, 1465 (1-2) :324-342

[17] NAMD2:: Greater scalability for parallel molecular dynamics [J].

Kalé, L ;

Skeel, R ;

Bhandarkar, M ;

Brunner, R ;

Gursoy, A ;

Krawetz, N ;

Phillips, J ;

Shinozaki, A ;

Varadarajan, K ;

Schulten, K .

JOURNAL OF COMPUTATIONAL PHYSICS, 1999, 151 (01) :283-312

[18] Molecular design of aquaporin-1 water channel as revealed by electron crystallography [J].

Li, HL ;

Lee, S ;

Jap, BK .

NATURE STRUCTURAL BIOLOGY, 1997, 4 (04) :263-265

[19]

MACKERELL AD, 1992, FASEB J, V6, pA143

[20] All-atom empirical potential for molecular modeling and dynamics studies of proteins [J].

MacKerell, AD ;

Bashford, D ;

Bellott, M ;

Dunbrack, RL ;

Evanseck, JD ;

Field, MJ ;

Fischer, S ;

Gao, J ;

Guo, H ;

Ha, S ;

Joseph-McCarthy, D ;

Kuchnir, L ;

Kuczera, K ;

Lau, FTK ;

Mattos, C ;

Michnick, S ;

Ngo, T ;

Nguyen, DT ;

Prodhom, B ;

Reiher, WE ;

Roux, B ;

Schlenkrich, M ;

Smith, JC ;

Stote, R ;

Straub, J ;

Watanabe, M ;

Wiórkiewicz-Kuczera, J ;

Yin, D ;

Karplus, M .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (18) :3586-3616

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