Determination of AMBER Force Field Parameters for Thioester by Quantum Chemical Calculations

被引：4
|
作者：
Oda, Akifumi [1 ,2 ,3 ]
Fukuyoshi, Shuichi [1 ]
Nakagaki, Ryoichi [1 ]
Takahashi, Ohgi [2 ]
机构：
[1] Kanazawa Univ, Fac Pharm, Inst Med Pharmaceut & Hlth Sci, Kanazawa, Ishikawa 9201192, Japan
[2] Tohoku Pharmaceut Univ, Fac Pharmaceut Sci, Aoba Ku, Sendai, Miyagi 9818558, Japan
[3] Osaka Univ, Inst Prot Res, Res Ctr State Art Funct Prot Anal, Suita, Osaka 5650871, Japan
来源：
CHEMISTRY LETTERS | 2013年 / 42卷 / 10期
基金：
日本学术振兴会;
关键词：
WELL;
D O I：
10.1246/cl.130517
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The AMBER force field parameters around the sulfur atom of the thioester moiety were determined by high-accuracy quantum chemical calculations. The atomic charges of acetylcysteine were also calculated. The quantum chemical and molecular mechanical calculations of short peptides including acetylcysteine were carried out, and the results were compared to evaluate the new parameters.
引用
收藏
页码：1206 / 1208
页数：3
相关论文
共 50 条
  • [21] General AMBER Force Field Parameters for Diphenyl Diselenides and Diphenyl Ditellurides
    Torsello, Mauro
    Pimenta, Antonio C.
    Wolters, Lando P.
    Moreira, Irina S.
    Orian, Laura
    Polimeno, Antonino
    JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (25): : 4389 - 4400
  • [22] Parameters of GB/SA solvation model consistent with AMBER force field
    Zhang, W
    Hou, TJ
    Qiao, XB
    Xu, XJ
    ACTA PHYSICO-CHIMICA SINICA, 2003, 19 (04) : 289 - 292
  • [23] Comparison of different force field combinations for ligand binding free energy calculations with amber
    Zhang, Han
    Kim, Seonghoon
    Im, Wonpil
    BIOPHYSICAL JOURNAL, 2022, 121 (03) : 49 - 49
  • [24] Refined AMBER force field (FUJI) force field for phospholipids
    Kamiya, Nozomu
    Fujitani, Hideaki
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [25] Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field
    Pedron, Federico N.
    Messias, Andresa
    Zeida, Ari
    Roitberg, Adrian E.
    Estrin, Dario A.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (02) : 595 - 604
  • [26] Membrane Protein Simulations Using AMBER Force Field and Berger Lipid Parameters
    Cordomi, Arnau
    Caltabiano, Gianluigi
    Pardo, Leonardo
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (03) : 948 - 958
  • [27] Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations
    Hu, Liusen
    Reid, Michael F.
    Duan, Chang-Kui
    Xia, Shangda
    Yin, Min
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (04)
  • [28] DETERMINATION OF APPROXIMATE FORCE-FIELD PARAMETERS
    BREUER, M
    HAGELE, G
    COMPUTERS & CHEMISTRY, 1989, 13 (02): : 123 - 128
  • [29] MOLECULAR FORCE CONSTANTS FROM QUANTUM-CHEMICAL CALCULATIONS
    SARATHY, KP
    INDIAN JOURNAL OF BIOCHEMISTRY & BIOPHYSICS, 1975, 12 (02): : 172 - 174
  • [30] Calibration of force-field dependency in free energy landscapes of peptide conformations by quantum chemical calculations
    Ono, S
    Kuroda, M
    Higo, J
    Nakajima, N
    Nakamura, H
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (04) : 470 - 476
12345