Computational chemistry molecular modeling

This article will provide a brief introduction to computational chemistry, molecular modeling, and CADD theory. Clearly, it is impossible to cover in this short review all of the useful and/or interesting CADD approaches. Although this is relatively a new field of research, there are many examples from which to... 

Drug discovery scientists have already adopted tools such as combinatorial chemistry synthesizers robotic systems for HTS and software packages for computational chemistry, molecular modeling, and design of experiments to identify lead compounds ( hits ). As the number of hits grows, there is a potential for process R D to become the bottleneck. The number... 

As used here and expounded on in Volume 1 of Reviews in Computational Chemistry, molecular modeling refers to the generation, manipulation, and/or representation of realistic molecular structures and associated physicochemical properties. Any way in which computers can expedite or make practical research on molecules is computational chemistry. The terms molecular modeling and computational chemistry are used interchangeably in the context of this compendium. 

Few scientists have had an impact on their chosen research field as much as Peter Kollman on computer-aided molecular modeling and its application to problems in both chemistry and biology. Sadly, Peter died in May leaving behind many friends and scientific collaborators from around the world. 

The scope of computational chemistry can be inferred from the methodologies it encompasses. Some of the more common tools include computer graphics, molecular modeling, quantum chemistry, molecular mechanics (MM), statistical analysis of structure-property relationships, and data management (informatics). As with any dynamic field of research, computational... 

General programs for computational quantum-chemistry, molecular modelling and logP calculations are not explicitly considered in this list. An extended list of computational chemistry programs can be found at the WebSite http //www.netsci.org/ Resources/Software/. 

Photochromic molecules provide a unique opportunity for the practical application of theoretical chemistry, molecular modeling, and molecular simulation, since their molecular properties directly determine the function of devices.1 Recent remarkable developments of computer hardware and software have opened a new horizon in material design, namely, the combination of computational studies and experimental approaches to offer an understanding of function on a molecular level.2 This does well for the future design of functional materials. 

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