Biomolecular Structure and Modeling: Historical Perspective -- Biomolecular Structure and Modeling: Problem and Application Perspective -- Protein Structure Introduction -- Protein Structure Hierarchy -- Nucleic Acids Structure Minitutorial -- Topics in Nucleic Acids Structure: DNA Interactions and Folding -- Topics in Nucleic Acids Structure: Noncanonical Helices and RNA Structure -- Theoretical and Computational Approaches to Biomolecular Structure -- Force Fields -- Nonbonded Computations -- Multivariate Minimization in Computational Chemistry -- Monte Carlo Techniques -- Molecular Dynamics: Basics -- Molecular Dynamics: Further Topics -- Similarity and Diversity in Chemical Design.

Review of previous edition: “I am often asked by physicists, mathematicians and engineers to recommend a book that would be useful to get them started in computational molecular biology. I am also often approached by my colleagues in computational biology to recommend a solid textbook for a graduate course in the area. Tamar Schlick has written the book that I will be recommending to both groups. Tamar has done an amazing job in writing a book that is both suitably accessible for beginners, and suitably rigorous for experts.” J. J. Collins, Boston University, USA. “Molecular modeling … is now an important branch of modern biochemistry. … Schlick has brought her unique interdisciplinary expertise to the subject. … One of the most distinguished characteristics of the book is that it makes the reading really fun … and the material accessible. … a crystal clear logical presentation … . Schlick has added a unique title to the collection of mathematical biology textbooks … . a valuable introduction to the field of computational molecular modeling. It is a unique textbook … .” Hong Qian, SIAM Review, 2005.