Nonequilibrium solvation and the quantum Kramers problem: Proton transfer in aqueous glycine

被引:12
作者
Karmacharya, R
Antoniou, D
Schwartz, SD
机构
[1] Yeshiva Univ Albert Einstein Coll Med, Dept Biophys, Bronx, NY 10461 USA
[2] Yeshiva Univ Albert Einstein Coll Med, Dept Biochem, Bronx, NY 10461 USA
关键词
D O I
10.1021/jp003596l
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
We study the intramolecular proton transfer in the amino acid glycine in aqueous solution. We show that this system is an example of nonequilibrium solvation, where the proton-transfer step is fast and the solvent relaxes afterward. We show how the physical picture of equilibrium vs nonequilibrium solvation arises naturally within the framework of the quantized Zwanzig Hamiltonian.
引用
收藏
页码:2563 / 2567
页数:5
相关论文
共 32 条
[1]  
Benderskii V.A., 1994, Adv. Chem. Phys, V88, P1
[2]   MOLECULAR-DYNAMICS OF A MODEL SN2 REACTION IN WATER [J].
BERGSMA, JP ;
GERTNER, BJ ;
WILSON, KR ;
HYNES, JT .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (03) :1356-1376
[3]   ANALYTICAL POTENTIALS FROM ABINITIO COMPUTATIONS FOR INTERACTION BETWEEN BIOMOLECULES .4. WATER WITH GLYCINE AND SERINE ZWITTERIONS [J].
CAROZZO, L ;
CORONGIU, G ;
PETRONGOLO, C ;
CLEMENTI, E .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (03) :787-793
[4]   STATISTICAL-MECHANICS OF ISOMERIZATION DYNAMICS IN LIQUIDS AND TRANSITION-STATE APPROXIMATION [J].
CHANDLER, D .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (06) :2959-2970
[5]  
CHANDLER D, 1987, STAT MECH
[6]   AN EMPIRICAL VALENCE BOND MODEL FOR CONSTRUCTING GLOBAL POTENTIAL-ENERGY SURFACES FOR CHEMICAL-REACTIONS OF POLYATOMIC MOLECULAR-SYSTEMS [J].
CHANG, YT ;
MILLER, WH .
JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (15) :5884-5888
[7]   MOLECULAR-DYNAMICS OF RIGID SYSTEMS IN CARTESIAN COORDINATES A GENERAL FORMULATION [J].
CICCOTTI, G ;
FERRARIO, M ;
RYCKAERT, JP .
MOLECULAR PHYSICS, 1982, 47 (06) :1253-1264
[8]   ANALYTICAL POTENTIALS FROM ABINITIO COMPUTATIONS FOR INTERACTION BETWEEN BIOMOLECULES .1. WATER WITH AMINO-ACIDS [J].
CLEMENTI, E ;
CAVALLONE, F ;
SCORDAMAGLIA, R .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (17) :5531-5545
[9]   NONADIABATIC SOLVATION MODEL FOR SN2 REACTIONS IN POLAR-SOLVENTS [J].
GERTNER, BJ ;
BERGSMA, JP ;
WILSON, KR ;
LEE, SY ;
HYNES, JT .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (03) :1377-1386
[10]   Development of a potential surface for simulation of proton and hydride transfer reactions in solution: Application to NADH hydride transfer [J].
Hurley, MM ;
Hammes-Schiffer, S .
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (21) :3977-3989