Modeling supramolecular assemblages

被引：16

作者：

Elcock, AH ^{[1
]}

机构：

[1] Univ Iowa, Dept Biochem, Iowa City, IA 52242 USA

来源：

CURRENT OPINION IN STRUCTURAL BIOLOGY | 2002年 / 12卷 / 02期

关键词：

D O I：

10.1016/S0959-440X(02)00303-2

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：

There has been some progress (but not much) in simulating supramolecular assemblages in the past year. The two main technical advances have been, firstly, the establishment of a protocol for extracting equilibrium thermodynamic data from forced (i.e. nonequilibrium) simulations and experiments, and, secondly, the development of a method for accurately calculating the electrostatics of enormous systems. Some recent applications have demonstrated the increasing feasibility of performing meaningful simulations of very large systems.

引用

页码：154 / 160

页数：7

共 57 条

[21] Effective charges for macromolecules in solvent
Gabdoulline, RR
Wade, RC
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (09) : 3868 - 3878
[22] CALCULATION OF THE TOTAL ELECTROSTATIC ENERGY OF A MACROMOLECULAR SYSTEM - SOLVATION ENERGIES, BINDING-ENERGIES, AND CONFORMATIONAL-ANALYSIS
GILSON, MK
HONIG, B
[J]. PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1988, 4 (01): : 7 - 18
[23] A "fast growth" method of computing free energy differences
Hendrix, DA
Jarzynski, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (14) : 5974 - 5981
[24] Hinsen K, 1998, PROTEINS, V33, P417, DOI 10.1002/(SICI)1097-0134(19981115)33:3<417::AID-PROT10>3.0.CO
[25] 2-8
[26] ATOMIC MODEL OF THE ACTIN FILAMENT
HOLMES, KC
POPP, D
GEBHARD, W
KABSCH, W
[J]. NATURE, 1990, 347 (6288) : 44 - 49
[27] CLASSICAL ELECTROSTATICS IN BIOLOGY AND CHEMISTRY
HONIG, B
NICHOLLS, A
[J]. SCIENCE, 1995, 268 (5214) : 1144 - 1149
[28] Free energy reconstruction from nonequilibrium single-molecule pulling experiments
Hummer, G
Szabo, A
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2001, 98 (07) : 3658 - 3661
[29] Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions:: a continuum electrostatics study
Hünenberger, PH
McCammon, JA
[J]. BIOPHYSICAL CHEMISTRY, 1999, 78 (1-2) : 69 - 88
[30] Steered molecular dynamics and mechanical functions of proteins
Isralewitz, B
Gao, M
Schulten, K
[J]. CURRENT OPINION IN STRUCTURAL BIOLOGY, 2001, 11 (02) : 224 - 230

← 1 2 3 4 5 6 →