A solvent induced mechanism for conformational change

被引：11

作者：

Baker, CM

Grant, GH

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Chem Dept, Oxford OX1 3QZ, England

[2] Univ Cambridge, Unilever Ctr Mol Informat, Cambridge CB2 1EW, England

来源：

CHEMICAL COMMUNICATIONS | 2006年 / 13期

关键词：

D O I：

10.1039/b517868a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics simulations have been used to investigate the dynamic behaviour of two small molecule neurotransmitter analogues in aqueous solution, leading to the elucidation of a mechanism for conformational change which is driven by the presence of the solvent molecules.

引用

收藏

页码：1387 / 1389

页数：3

相关论文

共 12 条

[1] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].

BROOKS, BR ;

BRUCCOLERI, RE ;

OLAFSON, BD ;

STATES, DJ ;

SWAMINATHAN, S ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217

[2] Hydration of neurotransmitters: a spectroscopic and computational study of ephedrine and its diastereoisomer pseudoephedrine [J].

Butz, P ;

Kroemer, RT ;

Macleod, NA ;

Simons, JP .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2002, 4 (15) :3566-3574

[3] Strength of the benzene-water hydrogen bond [J].

Feller, D .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (38) :7558-7561

[4] Infrared ion dip spectroscopy of a noradrenaline analogue: Hydrogen bonding in 2-amino-1-phenylethanol and its singly hydrated complex [J].

Graham, RJ ;

Kroemer, RT ;

Mons, M ;

Robertson, EG ;

Snoek, LC ;

Simons, JP .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (48) :9706-9711

[5] All-atom empirical potential for molecular modeling and dynamics studies of proteins [J].

MacKerell, AD ;

Bashford, D ;

Bellott, M ;

Dunbrack, RL ;

Evanseck, JD ;

Field, MJ ;

Fischer, S ;

Gao, J ;

Guo, H ;

Ha, S ;

Joseph-McCarthy, D ;

Kuchnir, L ;

Kuczera, K ;

Lau, FTK ;

Mattos, C ;

Michnick, S ;

Ngo, T ;

Nguyen, DT ;

Prodhom, B ;

Reiher, WE ;

Roux, B ;

Schlenkrich, M ;

Smith, JC ;

Stote, R ;

Straub, J ;

Watanabe, M ;

Wiórkiewicz-Kuczera, J ;

Yin, D ;

Karplus, M .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (18) :3586-3616

[6] Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation [J].

Macleod, NA ;

Butz, P ;

Simons, JP ;

Grant, GH ;

Baker, CM ;

Tranter, GE .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7 (07) :1432-1440

[7] Hydration of neurotransmitters: a computational and spectroscopic study of a noradrenaline analogue, 2-amino-1-phenyl-ethanol [J].

Macleod, NA ;

Robertson, EG ;

Simons, JP .

MOLECULAR PHYSICS, 2003, 101 (14) :2199-2210

[8]

Miller TF, 2006, J PHYS CHEM A, V110, P731, DOI 10.1021/jp0551081

[9] Predicting conformations of biomolecules: Application to a noradrenaline analogue [J].

Miller, TF ;

Clary, DC .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (07) :2484-2488

[10] Getting into shape: Conformational and supramolecular landscapes in small biomolecules and their hydrated clusters [J].

Robertson, EG ;

Simons, JP .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (01) :1-18