Modelling the enantioselectivity of subtilisin in water and organic solvents: insights from molecular dynamics and quantum mechanical/molecular mechanical studies

被引：6

作者：

Colombo, G

Ottolina, G

Carrea, G

Merz, KM

机构：

[1] Ist Biocatalisi & Riconoscimento Mol, I-20131 Milan, Italy

[2] Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA

来源：

CHEMICAL COMMUNICATIONS | 2000年 / 07期

关键词：

D O I：

10.1039/a909680i

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Through molecular dynamics and quantum mechanical/molecular mechanical calculations we found that differential charge distributions due to the enzyme and to the different solvents can determine the reactivity of subtilisin in different media.

引用

页码：559 / 560

页数：2

共 18 条

[1] Hybrid ab initio quantum mechanics molecular mechanics calculations of free energy surfaces for enzymatic reactions:: The nucleophilic attack in subtilisin [J].

Bentzien, J ;

Muller, RP ;

Florián, J ;

Warshel, A .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (12) :2293-2301

[2] ATOMIC CHARGES DERIVED FROM SEMIEMPIRICAL METHODS [J].

BESLER, BH ;

MERZ, KM ;

KOLLMAN, PA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (04) :431-439

[3] ROLE OF SOLVENTS IN THE CONTROL OF ENZYME SELECTIVITY IN ORGANIC MEDIA [J].

CARREA, G ;

OTTOLINA, G ;

RIVA, S .

TRENDS IN BIOTECHNOLOGY, 1995, 13 (02) :63-70

[4]

CHENG A, 1997, ROAR

[5] Stability and activity of mesophilic subtilisin E and its thermophilic homolog: Insights from molecular dynamics simulations [J].

Colombo, G ;

Merz, KM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (29) :6895-6903

[6] Application of structure-based thermodynamic calculations to the rationalization of the enantioselectivity of subtilisin in organic solvents [J].

Colombo, G ;

Ottolina, G ;

Carrea, G ;

Bernardi, A ;

Scolastico, C .

TETRAHEDRON-ASYMMETRY, 1998, 9 (07) :1205-1214

[7] Rationalization of the enantioselectivity of subtilisin in DMF [J].

Colombo, G ;

Toba, S ;

Merz, KM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (14) :3486-3493

[8] A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

GOULD, IR ;

MERZ, KM ;

FERGUSON, DM ;

SPELLMEYER, DC ;

FOX, T ;

CALDWELL, JW ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5179-5197

[9] CATALYTIC PATHWAY OF SERINE PROTEASES - CLASSICAL AND QUANTUM-MECHANICAL CALCULATIONS [J].

DAGGETT, V ;

SCHRODER, S ;

KOLLMAN, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (23) :8926-8935

[10] FORCE-FIELD DESIGN FOR METALLOPROTEINS [J].

HOOPS, SC ;

ANDERSON, KW ;

MERZ, KM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (22) :8262-8270

← 1 2 →