Exact Relation between Potential of Mean Force and Free-Energy Profile

被引:24
|
作者
Wong, Kin-Yiu [1 ,2 ]
York, Darrin M. [2 ]
机构
[1] Hong Kong Baptist Univ, Inst Computat & Theoret Studies, High Performance Cluster Comp Ctr, Dept Phys, Kowloon Tong, Hong Kong, Peoples R China
[2] Rutgers State Univ, Dept Chem & Chem Biol, BioMaPS Inst Quantitat Biol, Piscataway, NJ 08854 USA
基金
美国国家卫生研究院;
关键词
STATISTICAL-MECHANICS;
D O I
10.1021/ct300392f
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 apply concepts of covariant and contravariant vector space in differential geometry and general relativity to derive new, general, exact. relations between potential of mean force and free energy profile. These relations are immensely, practical in free energy simulations because a full Jacobian transformation (which is usually unknown) is not required; rather, only knowledge of the (constraint) coordinate of interest is needed. We reveal that in addition to the Jacobian determinant, the Jacobian Scale factor and Leibnizian contributions must also be considered; as well as a Fixman term with correct mass dependence. Our newly derived relations are verified with new nontrivial benchmark numerical examples for which exact results can be computed and compared with relations available in the literature that turn out to exhibit significant deviations from the exact values.
引用
收藏
页码:3998 / 4003
页数:6
相关论文
共 50 条
  • [1] Revisiting the Exact Relation between Potential of Mean Force and Free-Energy Profile
    den Otter, Wouter K.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (09) : 3861 - 3865
  • [2] Effect of timescale on energy landscape: Distinction between free-energy landscape and potential of mean force
    Kawai, Shinnosuke
    Komatsuzaki, Tamiki
    PHYSICAL REVIEW E, 2013, 87 (03):
  • [3] USE OF A POTENTIAL OF MEAN FORCE TO ANALYZE FREE-ENERGY CONTRIBUTIONS IN PROTEIN FOLDING
    AVBELJ, F
    BIOCHEMISTRY, 1992, 31 (27) : 6290 - 6297
  • [4] Relation between the NMR data and the pseudorotational free-energy profile for oxolane
    Plazinski, Wojciech
    Gaweda, Karolina
    Plazinska, Anita
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2019, 18 (02):
  • [5] RELATION BETWEEN THE FREE-ENERGY AND THE DIRECT CORRELATION-FUNCTION IN THE MEAN SPHERICAL APPROXIMATION
    BLUM, L
    ROSENFELD, Y
    JOURNAL OF STATISTICAL PHYSICS, 1991, 63 (5-6) : 1177 - 1190
  • [6] THE RELATION BETWEEN THE FREE-ENERGY OF INTERACTION AND BINDING
    SCHELLMAN, JA
    BIOPHYSICAL CHEMISTRY, 1993, 45 (03) : 273 - 279
  • [7] Free energy as the potential of mean constraint force
    Mulders, T
    Kruger, P
    Swegat, W
    Schlitter, J
    JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12): : 4869 - 4870
  • [8] MODELING SOLVATION CONTRIBUTIONS TO CONFORMATIONAL FREE-ENERGY CHANGES OF BIOMOLECULES USING A POTENTIAL OF MEAN FORCE EXPANSION
    PELLEGRINI, M
    DONIACH, S
    JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (07): : 2696 - 2702
  • [9] RELATION BETWEEN ENTROPY AND FREE-ENERGY CHANGE FOR METALS
    CHATTERJEE, B
    METALLURGICAL TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 1977, 8 (09): : 1485 - 1486
  • [10] EXACT CRITICAL BUBBLE FREE-ENERGY AND THE EFFECTIVENESS OF EFFECTIVE POTENTIAL APPROXIMATIONS
    BRAHAM, DE
    LEE, CLY
    PHYSICAL REVIEW D, 1994, 49 (08): : 4094 - 4100