Electrostatic contributions to solvation energies. Comparison of free energy perturbation and continuum calculations

被引:0
|
作者
机构
来源
| 1600年 / 113期
关键词
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [1] ELECTROSTATIC CONTRIBUTIONS TO SOLVATION ENERGIES - COMPARISON OF FREE-ENERGY PERTURBATION AND CONTINUUM CALCULATIONS
    JEANCHARLES, A
    NICHOLLS, A
    SHARP, K
    HONIG, B
    TEMPCZYK, A
    HENDRICKSON, TF
    STILL, WC
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (04) : 1454 - 1455
  • [2] CONTINUUM MODEL-CALCULATIONS OF SOLVATION FREE-ENERGIES - ACCURATE EVALUATION OF ELECTROSTATIC CONTRIBUTIONS
    MOHAN, V
    DAVIS, ME
    MCCAMMON, JA
    PETTITT, BM
    JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (15): : 6428 - 6431
  • [3] CALCULATION OF ELECTROSTATIC CONTRIBUTIONS TO SOLVATION FREE-ENERGIES USING CONTINUUM MODELS OF SOLVATION
    PRATT, LR
    TAWA, GJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 207 : 39 - PHYS
  • [4] ELECTROSTATIC SOLVATION FREE-ENERGY - A COMPARISON OF CONTINUUM AND FREE-ENERGY PERTURBATION-METHODS
    JEANCHARLES, A
    TEMPCZYK, A
    STILL, C
    SHARP, K
    HONIG, B
    BIOPHYSICAL JOURNAL, 1990, 57 (02) : A79 - A79
  • [5] Group contributions to the solvation free energy from MST continuum calculations
    Soteras, I
    Morreale, A
    López, JM
    Orozco, M
    Luque, FJ
    BRAZILIAN JOURNAL OF PHYSICS, 2004, 34 (01) : 48 - 57
  • [6] A Continuum Model of Solvation Energies Including Electrostatic, Dispersion, and Cavity Contributions
    Duignan, Timothy T.
    Parsons, Drew F.
    Ninham, Barry W.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (32): : 9421 - 9429
  • [7] Continuum electrostatic and free energy perturbation calculations on leucine transporter complexed with tricyclic antidepressants
    Immadisetty, Kalyan
    Gibbons, Jonathon D.
    Madura, Jeffry D.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
  • [8] Structured continuum electrostatic free energy calculations
    Pettitt, Monte
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [9] CALCULATIONS ON IONIC SOLVATION .3. ELECTROSTATIC FREE-ENERGY OF SOLVATION OF IONS, USING A MULTILAYERED CONTINUUM MODEL
    ABRAHAM, MH
    LISZI, J
    MESZAROS, L
    JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (05): : 2491 - 2496
  • [10] CALCULATIONS ON IONIC SOLVATION .3. ELECTROSTATIC GIBBS FREE-ENERGY OF SOLVATION ACCORDING TO MULTILAYER CONTINUUM MODELS
    ABRAHAM, MH
    LISZI, J
    MESZAROS, L
    MAGYAR KEMIAI FOLYOIRAT, 1979, 85 (05): : 227 - 233