STRUCTURE BASED PREDICTION OF CONFORMATIONAL & BINDING FREE ENERGIES

基于结构的构象预测

• 批准号: 6295154
• 负责人: BARRY H HONIG
• 金额: $ 2.35万
• 依托单位: MELLON PITTS CORPORATION (MPC CORP)
• 依托单位国家: 美国
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-09-30 至 1999-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6295154
• 关键词: AIDS; biological products; biomedical resource; computers; drug /agent; immunology; infection; inflammation; lymphatic system; proteins; virus

The goal of the research described in this proposal is the calculation to conformational free energies and binding free energies relevant to the structure and function of biological macromolecules. The specific problems of interest include the indentification of stable protein folds, the binding of drugs to the HIV protease and to the minor groove of DNA, and the binding of peptides and proteins to the surface of membranes. The overall strategy is to use molecular dynamics calculations to generate stable conformations, to evaluate their gas phase energies using molecular mechanics force fields, and to evaluate solvation free energies using continuum solvent models. The sum of the gas phase and solvation free energies yield conformational and binding free energies. The request is for sufficient computer time to carry out production runs on the specific problems of interest.

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