A SUPERTENSOR FORMALISM FOR SOLUTE CONTINUUM SOLVENT INTERACTIONS WITH AN ARBITRARILY SHAPED CAVITY .2. PRELIMINARY APPLICATIONS TO MODEL SYSTEMS

被引:19
作者
DRUMMOND, MLJ
机构
关键词
D O I
10.1063/1.454682
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
引用
收藏
页码:5021 / 5026
页数:6
相关论文
共 15 条
[1]  
BONACCORSI R, 1984, J MOL STRUC-THEOCHEM, V16, P197, DOI 10.1016/0166-1280(84)80055-X
[2]   CONFORMATIONAL ENERGY OF GLYCINE IN AQUEOUS-SOLUTIONS AND RELATIVE STABILITY OF THE ZWITTERIONIC AND NEUTRAL FORMS - AN ABINITIO STUDY [J].
BONACCORSI, R ;
PALLA, P ;
TOMASI, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (07) :1945-1950
[3]  
BOTTCHER CJF, 1973, THEORY ELECTRIC POLA, V1, P208
[5]  
DRUMMOND MLJ, 1986, THESIS U LONDON ENGL
[6]   AN APPLICATION OF A NEW PHASE DETERMINATION PROCEDURE TO STRUCTURE OF CYCLO(HEXAGLYCYL) HEMIHYDRATE [J].
KARLE, IL ;
KARLE, J .
ACTA CRYSTALLOGRAPHICA, 1963, 16 (10) :969-&
[7]   INTERPRETATION OF PROTEIN STRUCTURES - ESTIMATION OF STATIC ACCESSIBILITY [J].
LEE, B ;
RICHARDS, FM .
JOURNAL OF MOLECULAR BIOLOGY, 1971, 55 (03) :379-&
[8]   ELECTROSTATIC INTERACTION OF A SOLUTE WITH A CONTINUUM - A DIRECT UTILIZATION OF ABINITIO MOLECULAR POTENTIALS FOR THE PREVISION OF SOLVENT EFFECTS [J].
MIERTUS, S ;
SCROCCO, E ;
TOMASI, J .
CHEMICAL PHYSICS, 1981, 55 (01) :117-129
[9]   ENERGY PARAMETERS IN POLYPEPTIDES .I. CHARGE DISTRIBUTIONS AND HYDROGEN BOND [J].
POLAND, D ;
SCHERAGA, HA .
BIOCHEMISTRY, 1967, 6 (12) :3791-&
[10]   POLARIZATION FUNCTIONS FOR FIRST AND SECOND ROW ATOMS IN GAUSSIAN TYPE MO-SCF CALCULATIONS [J].
ROOS, B ;
SIEGBAHN, P .
THEORETICA CHIMICA ACTA, 1970, 17 (03) :199-&