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Regional ConformationsTM help you determine what is occurring in the critical parts of a molecule Often a molecule's properties are especially sensitive to the 3-D structure of certain "critical" parts of it. This situation occurs, for example, when the products of a reaction are determined by the 3-D structure near the reaction center, or when only a part of a bioactive molecule fits into the active site. In both cases, it is the conformation of the "critical" part that largely determines properties. While the critical part largely determines the properties, the remainder of the molecule strongly influences its conformational preferences. Thus, you need to know how the remainder of the molecule influences the critical part. To do this you need to perform a conformational search on the entire molecule. A full search, however, usually identifies many conformations, most of which differ in parts of the molecule that are outside the critical part. While these additional conformations are important, their presence makes it difficult to determine what is occurring in the part of the molecule that interests you most. Conformer's "Regional ConformationTM" functionality allows you to focus on the part of the molecule that you are most interested in, without ignoring the effect of the remainder of the molecule. To use this functionality, all you do is perform a standard conformational search on the entire molecule. When the search is completed, you identify the part, or region, of interest. When you identify the region of interest, Conformer assigns each conformation of the molecule to a "regional conformation" based on the values of the torsional angles in the region you selected. Thus, conformations whose torsional angles differ significantly only outside this region are assigned to the same regional conformation. Once the regional conformation assignments have been made, information about the percentage occurence and energy of the regional conformations is displayed in tables and charts. This is an effective tool for determining how one part of a molecule affects the conformational preferences of another part. Conformer's Regional ConformationTM functionality allows you to make effective use of conformational searches by showing you only the information that you need. It also eliminates the need for you to spend your time organizing and summarizing the data. Conformer makes it faster and easier to analyze search results. This reduces the chances that you will miss important information about a critical part of a molecule just because it is buried in a mass of other data. |