An Introduction to Distance Geometry applied to Molecular Geometry

1. Front Matter

   Pages i-ix

   PDF

2. Introduction

   • Carlile Lavor, Leo Liberti, Weldon A. Lodwick, Tiago Mendonça da Costa

   Pages 1-4

3. The Distance Geometry Problem (DGP)

   • Carlile Lavor, Leo Liberti, Weldon A. Lodwick, Tiago Mendonça da Costa

   Pages 5-12

4. From Continuous to Discrete

   • Carlile Lavor, Leo Liberti, Weldon A. Lodwick, Tiago Mendonça da Costa

   Pages 13-20

5. The Discretizable Distance Geometry Problem (DDGP3)

   • Carlile Lavor, Leo Liberti, Weldon A. Lodwick, Tiago Mendonça da Costa

   Pages 21-29

6. The Discretizable Molecular Distance Geometry Problem (DMDGP)

   • Carlile Lavor, Leo Liberti, Weldon A. Lodwick, Tiago Mendonça da Costa

   Pages 31-39

7. Distance Geometry and Molecular Geometry

   • Carlile Lavor, Leo Liberti, Weldon A. Lodwick, Tiago Mendonça da Costa

   Pages 41-47

8. Conclusion

   • Carlile Lavor, Leo Liberti, Weldon A. Lodwick, Tiago Mendonça da Costa

   Pages 49-49

9. Back Matter

   Pages 51-54

   PDF

This book is a pedagogical presentation aimed at advanced undergraduate students, beginning graduate students and professionals who are looking for an introductory text to the field of Distance Geometry, and some of its applications. 

This versions profits from feedback acquired at undergraduate/graduate courses in seminars and a number of workshops. 

• Distance Geometry
• discretizable molecular distance geometry problem
• branch and prune algorithm
• NMR experiments
• 3D protein structures

“The authors provide a graph theoretical basis for what chemists do empirically in the laboratory when they elucidate the structure of a large molecule. … I have worked in this area of research myself and appreciate the clarity and thoroughness of the presentation of this topic. I recommend it to any computational chemist, NMR spectroscopist, or biochemist who is working on determining molecular structure.” (Anthony J. Duben, Computing Reviews, June, 2018)​

• University of Campinas, Campinas, Brazil

  Carlile Lavor

• CNRS and École Polytechnique, Palaiseau, France

  Leo Liberti

• University of Colorado Denver, Denver, USA

  Weldon A. Lodwick, Tiago Mendonça da Costa

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