On the potential functions used in molecular dynamics simulations of ion channels

被引：68

作者：

Roux, B ^{[1
]}

Bernèche, S ^{[1
]}

机构：

[1] Cornell Univ, Weill Med Coll, Dept Biochem, New York, NY 10021 USA

来源：

BIOPHYSICAL JOURNAL | 2002年 / 82卷 / 03期

关键词：

D O I：

10.1016/S0006-3495(02)75520-3

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

引用

页码：1681 / 1684

页数：4

共 30 条

[21] Reaction enthalpies for M(+)L=M(+)+L, where M(+)=Na+ and K+ and L equals acetamide, N-methylacetamide, N,N-dimethylacetamide, glycine, and glycylglycine, from determinations of the collision-induced dissociation thresholds [J].

Klassen, JS ;

Anderson, SG ;

Blades, AT ;

Kebarle, P .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (33) :14218-14227

[22] K+/Na+ selectivity of the KcsA potassium channel from microscopic free energy perturbation calculations [J].

Luzhkov, VB ;

Åqvist, J .

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEIN STRUCTURE AND MOLECULAR ENZYMOLOGY, 2001, 1548 (02) :194-202

[23] 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

[24] New values for the absolute solvation free energy of univalent ions in aqueous solution [J].

Pliego, JR ;

Riveros, JM .

CHEMICAL PHYSICS LETTERS, 2000, 332 (5-6) :597-602

[25] NONADDITIVITY IN CATION PEPTIDE INTERACTIONS - A MOLECULAR-DYNAMICS AND AB-INITIO STUDY OF NA+ IN THE GRAMICIDIN CHANNEL [J].

ROUX, B .

CHEMICAL PHYSICS LETTERS, 1993, 212 (3-4) :231-240

[26] POTENTIAL-ENERGY FUNCTION FOR CATION-PEPTIDE INTERACTIONS - AN AB-INITIO STUDY [J].

ROUX, B ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (06) :690-704

[27]

Schlenkrich Michael, 1996, P31

[28] Simulations of ion permeation through a potassium channel: Molecular dynamics of KcsA in a phospholipid bilayer [J].

Shrivastava, IH ;

Sansom, MSP .

BIOPHYSICAL JOURNAL, 2000, 78 (02) :557-570

[29] IMPROVED SIMULATION OF LIQUID WATER BY MOLECULAR-DYNAMICS [J].

STILLINGER, FH ;

RAHMAN, A .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04) :1545-1557

[30] FREE-ENERGY OF IONIC HYDRATION - ANALYSIS OF A THERMODYNAMIC INTEGRATION TECHNIQUE TO EVALUATE FREE-ENERGY DIFFERENCES BY MOLECULAR-DYNAMICS SIMULATIONS [J].

STRAATSMA, TP ;

BERENDSEN, HJC .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) :5876-5886

← 1 2 3 →