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Methods for Macromolecular Modeling (M3): Assessment of Progress and Future Perspectives

  • Conference paper
Book cover Computational Methods for Macromolecules: Challenges and Applications

Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 24))

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Abstract

The workshop on Methods for Macromolecular Modeling (M3), held at New York University on 12–14 October 2000, provided the 187 participants from Europe, Asia, the Americas, and the Middle East1, a forum for reviewing progress in the field, discussing promising developments for the future, and voicing concerns about multidisciplinary efforts. Inspired by these issues, we review progress in several key areas, discuss challenging problems in structural biology, and address scientific and cultural issues of mathematics/biology interface research. Specifically, we mention opportunities in structural genomics and more broadly structural biology (protein folding, protein folding disorders and disease, and energetic/conformational pathways in proteins); we also highlight emerging mathematical methods, unified molecular force fields, biomolecular dynamics simulations, and free energy computations. Finally, we discuss three obstacles to interdisciplinary research: quantitative problem formulations, formulation of benchmarks, and understanding the biological significance of research topics.

“Science is above all a world of ideas in motion.”— François Jacob, Of flies, mice, and men [1].

This article is dedicated to Peter Kollman, plenary speaker in M3, who met his untimely death in the spring of 2001

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  1. Department of Chemistry and Courant Institute of Mathematical Sciences, New York University, 251 Mercer Street, New York, NY, 10012, USA

    Hin Hark Gan & Tamar Schlick

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  1. Hin Hark Gan
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  1. Department of Chemistry, Courant Institute of Mathematical Sciences, New York University, 251 Mercer Street, New York, NY, 10012, USA

    Tamar Schlick  & Hin Hark Gan  & 

  2. Howard Hughes Medical Institute, 251 Mercer Street, New York, NY, 10012, USA

    Tamar Schlick  & Hin Hark Gan  & 

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Gan, H.H., Schlick, T. (2002). Methods for Macromolecular Modeling (M3): Assessment of Progress and Future Perspectives. In: Schlick, T., Gan, H.H. (eds) Computational Methods for Macromolecules: Challenges and Applications. Lecture Notes in Computational Science and Engineering, vol 24. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-56080-4_1

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