ELECTROSTATIC CONTRIBUTIONS TO SOLVATION ENERGIES - COMPARISON OF FREE-ENERGY PERTURBATION AND CONTINUUM CALCULATIONS

被引:180
作者
JEANCHARLES, A
NICHOLLS, A
SHARP, K
HONIG, B
TEMPCZYK, A
HENDRICKSON, TF
STILL, WC
机构
[1] COLUMBIA UNIV,DEPT BIOCHEM & MOLEC BIOPHYS,630 W 168TH ST,NEW YORK,NY 10032
[2] COLUMBIA UNIV,DEPT CHEM,NEW YORK,NY 10027
关键词
D O I
10.1021/ja00004a079
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
[No abstract available]
引用
收藏
页码:1454 / 1455
页数:2
相关论文
共 14 条
[1]   FREE-ENERGY CALCULATIONS BY COMPUTER-SIMULATION [J].
BASH, PA ;
SINGH, UC ;
LANGRIDGE, R ;
KOLLMAN, PA .
SCIENCE, 1987, 236 (4801) :564-568
[2]   ENERGY COMPONENT ANALYSIS FOR DILUTE AQUEOUS-SOLUTIONS OF LI+, NA+, F-, AND CL- IONS [J].
CHANDRASEKHAR, J ;
SPELLMEYER, DC ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (04) :903-910
[3]  
Gilson M., 1987, J COMPUT CHEM, V9, P327
[4]   CALCULATION OF THE TOTAL ELECTROSTATIC ENERGY OF A MACROMOLECULAR SYSTEM - SOLVATION ENERGIES, BINDING-ENERGIES, AND CONFORMATIONAL-ANALYSIS [J].
GILSON, MK ;
HONIG, B .
PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1988, 4 (01) :7-18
[5]   STABILITY OF SALT BRIDGES IN MEMBRANE-PROTEINS [J].
HONIG, BH ;
HUBBELL, WL .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-BIOLOGICAL SCIENCES, 1984, 81 (17) :5412-5416
[6]   FREE-ENERGY CALCULATIONS OF ION HYDRATION - AN ANALYSIS OF THE BORN MODEL IN TERMS OF MICROSCOPIC SIMULATIONS [J].
JAYARAM, B ;
FINE, R ;
SHARP, K ;
HONIG, B .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (10) :4320-4327
[7]   CIS TRANS ENERGY DIFFERENCE FOR THE PEPTIDE-BOND IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION [J].
JORGENSEN, WL ;
GAO, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (13) :4212-4216
[8]   COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].
JORGENSEN, WL ;
CHANDRASEKHAR, J ;
MADURA, JD ;
IMPEY, RW ;
KLEIN, ML .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935
[9]   THE OPLS POTENTIAL FUNCTIONS FOR PROTEINS - ENERGY MINIMIZATIONS FOR CRYSTALS OF CYCLIC-PEPTIDES AND CRAMBIN [J].
JORGENSEN, WL ;
TIRADORIVES, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (06) :1657-1666
[10]   HYDRATION OF CHLORIDE AND BROMIDE ANIONS - DETERMINATION OF RELATIVE FREE-ENERGY BY COMPUTER-SIMULATION [J].
LYBRAND, TP ;
GHOSH, I ;
MCCAMMON, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (25) :7793-7794