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.
Author: | Peter Deuflhard |
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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 |