Molecular Modeling Basic Principles And Applications Pdf

molecular modeling basic principles and applications pdf

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Molecular Modeling, Basic Principles and Applications

Skip to search form Skip to main content You are currently offline. Some features of the site may not work correctly. DOI: From the Publisher: With the growing speed of today's computers, molecular modeling is becoming an increasingly popular method for conducting experiments on the computer before applying the results in the laboratory. These techniques allow the computer-aided generation of molecular structures as well as the computation of molecular properties.

E-mail: leif. Computational modelling has gained an increasingly important role in biochemical and biomolecular sciences over the past decades. This is related to significant developments in terms of methodology and software, as well as the amazing technological advances in computational hardware, and fruitful connections across different disciplines. Today, we readily screen virtual libraries of several million compounds searching for potential new inhibitors, run simulations of large biomolecular complexes in micro or even millisecond timescales, or predict protein structures with similar accuracy to high-resolution X-ray crystallography. In this introductory chapter, the basics of biomolecular modelling are outlined, to help set the foundation for the subsequent, more specialised chapters. The use of computers for predicting the structures and properties of biomolecules has closely paralleled computer development since the s, and has been one of the core areas of theoretical or computational chemistry for the past 30 years. Initially, the focus was on force-field based methodologies for studying the structures, dynamics and interactions of biomolecules as such, and the development of accurate models for the main biological solvent, water.

It seems that you're in Germany. We have a dedicated site for Germany. Authors: Ramachandran , K. The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included.

Molecular Modelling: Principles and Applications, 2nd Edition

Par rogers june le mardi, juillet 7 , - Lien permanent. Molecular Modeling of Inorganic Compounds. Molecular Modeling: Basic Principles and Applications. Molecular Modeling in Heavy Hydrocarbon Conversions. Modelling molecular structures 2d ed - Alan Hinchliffe. In Molecular Imaging in the Clinical Neurosciences, experts in the field provide the reader with up-to-date information on the basic principles of molecular imaging and its major applications in the clinical neurosciences.

It seems that you're in Germany. We have a dedicated site for Germany. Authors: Ramachandran , K. The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering.

Molecular modelling

Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system. The common feature of molecular modelling methods is the atomistic level description of the molecular systems. This may include treating atoms as the smallest individual unit a molecular mechanics approach , or explicitly modelling protons and neutrons with its quarks, anti-quarks and gluons and electrons with its photons a quantum chemistry approach.

This course is designed to provide a basic introduction to computational methods used in protein structure determination and molecular modeling.

Molecular Modeling, Basic Principles and Applications

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Such is the case with this revised second edition of Höltje, Sippl, Rognan, and Folker's. Molecular Modeling: Basic Principles and Applications. It quite nicely.


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Computational Chemistry and Molecular Modeling

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