Overview Statistic: PDF-Downloads (blue) and Frontdoor-Views (gray)

A Comparison of Related Concepts in Computational Chemistry and Mathematics

Please always quote using this URN: urn:nbn:de:0297-zib-7138
  • This article studies the relation of the two scientific languages Chemistry and Mathematics via three selected comparisons: (a) QSSA versus dynamic ILDM in reaction kinetics, (b) lumping versus discrete Galerkin methods in polymer chemistry, and (c) geometrical conformations versus metastable conformations in drug design. The common clear message from these comparisons is that chemical intuition may pave the way for mathematical concepts just as chemical concepts may gain from mathematical precisioning. Along this line, significant improvements in chemical research and engineering have already been possible -- and can be further expected in the future from the dialogue between the two scientific languages.

Download full text files

Export metadata

Additional Services

Share in Twitter Search Google Scholar Statistics - number of accesses to the document
Metadaten
Author:Peter Deuflhard
Document Type:ZIB-Report
Tag:Hamilton systems; ILDM; QSSA; conformations; d; dimension reduction; metastability; model reduction; polyreaction kinetics; reaction kinetics
MSC-Classification:65-XX NUMERICAL ANALYSIS / 65Lxx Ordinary differential equations / 65L05 Initial value problems
65-XX NUMERICAL ANALYSIS / 65Lxx Ordinary differential equations / 65L07 Numerical investigation of stability of solutions
65-XX NUMERICAL ANALYSIS / 65Lxx Ordinary differential equations / 65L99 None of the above, but in this section
65-XX NUMERICAL ANALYSIS / 65Pxx Numerical problems in dynamical systems [See also 37Mxx] / 65P10 Hamiltonian systems including symplectic integrators
Date of first Publication:2002/12/03
Series (Serial Number):ZIB-Report (02-46)
ZIB-Reportnumber:02-46
Published in:Appeared in: Chemistry amd Mathematics: Two Scientific Languages of the 12st Century. Nova Acta Leopoldina NF Bd. 88, Nr. 330, 2003, pp. 51-66
Accept ✔
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.