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Auffinger, P., Wipff, G. (1990) High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic ?222? cryptand. Journal of Computational Chemistry, 11 (1). 19-31 doi:10.1002/jcc.540110103

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Reference TypeJournal (article/letter/editorial)
TitleHigh temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic ?222? cryptand
JournalJournal of Computational Chemistry
AuthorsAuffinger, P.Author
Wipff, G.Author
Year1990 (January)Volume11
Issue1
PublisherWiley
DOIdoi:10.1002/jcc.540110103Search in ResearchGate
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Mindat Ref. ID3145477Long-form Identifiermindat:1:5:3145477:7
GUID0
Full ReferenceAuffinger, P., Wipff, G. (1990) High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic ?222? cryptand. Journal of Computational Chemistry, 11 (1). 19-31 doi:10.1002/jcc.540110103
Plain TextAuffinger, P., Wipff, G. (1990) High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic ?222? cryptand. Journal of Computational Chemistry, 11 (1). 19-31 doi:10.1002/jcc.540110103
In(1990, January) Journal of Computational Chemistry Vol. 11 (1) Wiley

See Also

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Auffinger, P., Wipff, Georges (1991) Hydration of the 222 cryptand and 222 cryptates studied by molecular dynamics simulations. Journal Of The American Chemical Society, 113 (16) 5976-5988 doi:10.1021/ja00016a009
Varnek, A. A., Wipff, G., Glebov, A. S., Feil, D. (1995) An application of the Miertus-Scrocco-Tomasi solvation model in molecular mechanics and dynamics simulations. Journal of Computational Chemistry, 16 (1). 1-19 doi:10.1002/jcc.540160102
Sun, Yaxiong, Kollman, Peter A. (1992) Conformational sampling and ensemble generation by molecular dynamics simulations: 18-Crown-6 as a test case. Journal of Computational Chemistry, 13 (1). 33-40 doi:10.1002/jcc.540130105
Hayami, Tomonori, Kasahara, Kota, Nakamura, Haruki, Higo, Junichi (2018) Molecular dynamics coupled with a virtual system for effective conformational sampling. Journal of Computational Chemistry, 39 (19). 1291-1299 doi:10.1002/jcc.25196
Breneman, Curt M., Wiberg, Kenneth B. (1990) Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. Journal of Computational Chemistry, 11 (3). 361-373 doi:10.1002/jcc.540110311
Noid, D. W., Sumpter, B. G., Wunderlich, B., Pfeffer, G. A. (1990) Molecular dynamics simulations of polymers: Methods for optimal Fortran programming. Journal of Computational Chemistry, 11 (2). 236-241 doi:10.1002/jcc.540110209
Suárez, Ernesto, Díaz, Natalia, Méndez, Jefferson, Suárez, Dimas (2013) CENCALC: A computational tool for conformational entropy calculations from molecular simulations. Journal of Computational Chemistry, 34 (23). 2041-2054 doi:10.1002/jcc.23350
Ikebe, Jinzen; Kono, Hidetoshi (2025) Feasibility of Combining Biomolecular Conformational Sampling Techniques for Molecular Dynamics Simulation. Journal of Computational Chemistry, 46 (20). doi:10.1002/jcc.70192
Troxler, L., Wipff, G. (1994) Conformation and Dynamics of 18-Crown-6, Cryptand 222, and Their Cation Complexes in Acetonitrile Studied by Molecular Dynamics Simulations. Journal Of The American Chemical Society, 116 (4) 1468-1480 doi:10.1021/ja00083a036
Auffinger, P, Wipff, G (1991) Quantitative studies on molecular recognition : free energy perturbation simulations on M+⊂222 cryptates in water and in methanol. Journal de Chimie Physique, 88. 2525-2534 doi:10.1051/jcp/1991882525
Field, Martin J., Bash, Paul A., Karplus, Martin (1990) A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. Journal of Computational Chemistry, 11 (6). 700-733 doi:10.1002/jcc.540110605
 
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