MACROSCOPIC MODELS OF AQUEOUS-SOLUTIONS - BIOLOGICAL AND CHEMICAL APPLICATIONS

被引：509

作者：

HONIG, B ^{[1
]}

SHARP, K ^{[1
]}

YANG, AS ^{[1
]}

机构：

[1] UNIV PENN, DEPT BIOCHEM & BIOPHYS, PHILADELPHIA, PA 19104 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 06期

关键词：

D O I：

10.1021/j100108a002

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A theoretical approach to the treatment of solute-solvent interactions is described. The solute is described as a low dielectric cavity immersed in a dielectric continuum. However, the cavity is not assigned a simple geometric form but rather is determined from the van der Waals envelope of the molecule. Real and partial charges are placed on atomic nuclei as in any molecular mechanics force field. Dielectric and ionic strength effects are obtained through numerical solutions to the Poisson-Boltzmann equation, which has proved to be remarkably accurate for a wide range of applications. Nonpolar effects are treated by applying the concept of interfacial free energy at the molecular level. Applications to the calculation of solvation free energies, reaction rates, pKa's, and binding energies are described. A separate section is devoted to a discussion of the free energy balance in protein folding.

引用

页码：1101 / 1109

页数：9

共 84 条

[1]

ADAMSON AW, 1976, PHYSICAL CHEM SURFAC

[2] SIMULATION OF THE DIFFUSION-CONTROLLED REACTION BETWEEN SUPEROXIDE AND SUPEROXIDE-DISMUTASE .2. DETAILED MODELS [J].

ALLISON, SA ;

BACQUET, RJ ;

MCCAMMON, JA .

BIOPOLYMERS, 1988, 27 (02) :251-269

[3] IONIC DISTRIBUTIONS AND COMPETITIVE ASSOCIATION IN DNA MIXED SALT-SOLUTIONS [J].

BACQUET, RJ ;

ROSSKY, PJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (12) :3604-3612

[4] TEMPERATURE-DEPENDENCE OF THE HYDROPHOBIC INTERACTION IN PROTEIN FOLDING [J].

BALDWIN, RL .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1986, 83 (21) :8069-8072

[5] PKAS OF IONIZABLE GROUPS IN PROTEINS - ATOMIC DETAIL FROM A CONTINUUM ELECTROSTATIC MODEL [J].

BASHFORD, D ;

KARPLUS, M .

BIOCHEMISTRY, 1990, 29 (44) :10219-10225

[6] DISSECTION OF HELIX CAPPING IN T4 LYSOZYME BY STRUCTURAL AND THERMODYNAMIC ANALYSIS OF 6 AMINO-ACID SUBSTITUTIONS AT THR 59 [J].

BELL, JA ;

BECKTEL, WJ ;

SAUER, U ;

BAASE, WA ;

MATTHEWS, BW .

BIOCHEMISTRY, 1992, 31 (14) :3590-3596

[7] PROTONATION OF INTERACTING RESIDUES IN A PROTEIN BY A MONTE-CARLO METHOD - APPLICATION TO LYSOZYME AND THE PHOTOSYNTHETIC REACTION CENTER OF RHODOBACTER-SPHAEROIDES [J].

BEROZA, P ;

FREDKIN, DR ;

OKAMURA, MY ;

FEHER, G .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1991, 88 (13) :5804-5808

[8] A METHOD TO IDENTIFY PROTEIN SEQUENCES THAT FOLD INTO A KNOWN 3-DIMENSIONAL STRUCTURE [J].

BOWIE, JU ;

LUTHY, R ;

EISENBERG, D .

SCIENCE, 1991, 253 (5016) :164-170

[9] NATURE OF ACCESSIBLE AND BURIED SURFACES IN PROTEINS [J].

CHOTHIA, C .

JOURNAL OF MOLECULAR BIOLOGY, 1976, 105 (01) :1-14

[10] THE CATALYTIC ROLE OF THE ACTIVE-SITE ASPARTIC-ACID IN SERINE PROTEASES [J].

CRAIK, CS ;

ROCZNIAK, S ;

LARGMAN, C ;

RUTTER, WJ .

SCIENCE, 1987, 237 (4817) :909-913

← 1 2 3 4 5 6 7 8 9 →