Quantum mode phonon forces between chainmolecules

被引:22
作者
Bohr, J [1 ]
机构
[1] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark
关键词
cold denaturation; forces; modes; zero-point energy; phonons;
D O I
10.1002/qua.1327
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
A phenomenological description of the contributions of phonons to molecular force is developed. It uses an approximation to consider macromolecules as solid continua. The molecular modes of a molecule can then be characterized by a Debye-like description of the partition function. The resulting bimolecular interaction is a truly many-body force that is temperature dependent and can be of the order of 1 eV. These phonon forces depend on molecular shape, composition, and density. They may therefore also be important for large molecular conformational changes, including the unfolding of chain molecules. For the later case, a significant change in zero-point energy is found. This may be the underlying cause for cold denaturation of proteins. (C) 2001 John Wiley & Sons, Inc.
引用
收藏
页码:249 / 252
页数:4
相关论文
共 15 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]  
BUCKINGHAM AD, 1993, INTERMOLECULAR FORCE
[3]   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
[4]  
FORST W, 1973, THEROY UNIMOLECULAR
[5]   Studies in homogeneous gas reactions I [J].
Kassel, LS .
JOURNAL OF PHYSICAL CHEMISTRY, 1928, 32 (02) :225-242
[6]  
Keseru G.M., 1999, Molecular Mechanics Conformational Analysis in Drug Design
[7]  
Kittel C., 2018, Introduction to solid state physics, V8th
[8]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[9]   THE KINETICS OF THE RECOMBINATION OF METHYL RADICALS AND IODINE ATOMS [J].
MARCUS, RA ;
RICE, OK .
JOURNAL OF PHYSICAL AND COLLOID CHEMISTRY, 1951, 55 (06) :894-908
[10]   Planck's half-quanta: A history of the concept of zero-point energy [J].
Mehra, J ;
Rechenberg, H .
FOUNDATIONS OF PHYSICS, 1999, 29 (01) :91-132