Molecular mechanics simulations of intercalates

被引：0
|
作者：
Čapková, Pavla [1 ]
Votinsky, Jiri [2 ]
机构：
[1] Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 12116 Prague, Czech Republic
[2] Faculty of Chemical Technology, University Pardubice, Namesti legii 565, 53210 Pardubice, Czech Republic
来源：
| 2000年 / Gordon & Breach Science Publ Inc, Newark, NJ, United States卷 / 341期
关键词：
Pyllosilicates;
D O I：
10.1080/10587250008026157
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [31] Are classical molecular mechanics calculations still useful in bioinorganic simulations?
    Zimmer, Marc
    COORDINATION CHEMISTRY REVIEWS, 2009, 253 (5-6) : 817 - 826
  • [32] MOLECULAR MECHANICS SIMULATIONS OF MODEL PEPTIDES AT POLYETHYLENE AND POLYETHYLENEOXIDE INTERFACES
    HERRON, JN
    LIM, K
    ANDRADE, JD
    ATHAY, RJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1990, 199 : 81 - IAEC
  • [33] STORMM: Structure and topology replica molecular mechanics for chemical simulations
    Cerutti, David S.
    Wiewiora, Rafal
    Boothroyd, Simon
    Sherman, Woody
    JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (03):
  • [34] Molecular mechanics simulations of the three-dimensional cavity problem
    Greenspan, D
    COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 2000, 188 (1-3) : 543 - 552
  • [35] FORCE-FIELDS FOR MOLECULAR MECHANICS AND DYNAMICS SIMULATIONS OF FLUOROPOLYMERS
    HOLT, DB
    FARMER, BL
    EBY, RK
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 263 - POLY
  • [36] Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations
    Sen, Saumik
    Kar, Rajiv K.
    Borin, Veniamin A.
    Schapiro, Igor
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2022, 12 (01)
  • [37] Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities
    Janowski, Tomasz
    Wolinski, Krzysztof
    Pulay, Peter
    CHEMICAL PHYSICS LETTERS, 2012, 530 : 1 - 9
  • [38] HYBRID SCHEMES BASED ON QUANTUM MECHANICS/MOLECULAR MECHANICS SIMULATIONS: GOALS TO SUCCESS, PROBLEMS, AND PERSPECTIVES
    Ferrer, Silvia
    Ruiz-Pernia, Javier
    Marti, Sergio
    Moliner, Vicent
    Tunon, Inaki
    Bertran, Juan
    Andres, Juan
    ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY, VOL 85: COMPUTATIONAL CHEMISTRY METHODS IN STRUCTURAL BIOLOGY, 2011, 85 : 81 - 142
  • [39] The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics/Molecular Mechanics Simulations
    Rudack, Till
    Xia, Fei
    Schlitter, Juergen
    Koetting, Carsten
    Gerwert, Klaus
    BIOPHYSICAL JOURNAL, 2012, 103 (02) : 293 - 302
  • [40] LITHIUM AND MOLECULAR INTERCALATES OF FEOC1
    PALVADEAU, P
    COIC, L
    ROUXEL, J
    PORTIER, J
    MATERIALS RESEARCH BULLETIN, 1978, 13 (03) : 221 - 227
12345