Computational Molecular Science

Easy access to information on all aspects of molecular computations

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Computational Molecular Science is the successor of the highly acclaimed Encyclopedia of Computational Chemistry, which was published by Wiley in 1998, and is the ultimate resource on all aspects of computational chemistry and its applications in chemistry, biology and materials science.

Capturing the interdisciplinary flavour of the field, authors address key topics from differing perspectives such as chemistry, biology and materials science.

In order to make the material accessible to students, practitioners and researchers alike the content is presented at different depths and levels in a range of article types:

• Overviews provide broad and non-technical treatment of important topics at an accessible level
• Key areas of research in the style of leading review journals are presented in Advanced Reviews for researchers and advanced students
• Focus Articles present short, technical contributions describing specific real-world issues, e.g. implementations etc.
• Software Reviews feature specific software packages of high utility in the field, with an emphasis on their capabilities and implementation rather than methodology
• Opinions present individual perspectives from thought leaders in the field

A special focus has been placed on computations and modeling of relevant biomolecules which are essential to new developments in medicinal chemistry.

Covering all areas relevant to the understanding of computational molecular methods the content is structured in the following sections:

• Computer and Information Science includes a wide range of techniques and applications used in cheminformatics, such as artificial intelligence, patent information, semantic web, data mining, automated synthesis design, etc.
• Electronic Structure Theory covers computations of molecules based on ab initio quantum molecular methods and density functional theory
• Simulation Methods includes free energy methods, molecular dynamics, Monte-Carlo methods and molecular mechanics
• Software describes examples of commercial and shareware software packages for molecular computations and modeling
• Structure and Mechanism concentrates on applications in the areas of computational biochemistry and biophysics, computational materials science, molecular structures and dynamics, and reaction mechanisms
• Theoretical and Physical Chemistry includes reaction dynamics, kinetics and spectroscopy