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DENSITY AB INITIO MECHANICS & DYNAMICS TO SIMULATE CHEMICAL BIOMOLECULAR SYSTEMS

DENSITY AB INITIO MECHANICS & DYNAMICS TO SIMULATE CHEMICAL BIOMOLECULAR SYSTEMS
密度从头力学
批准号：
6122457
负责人：
PETER A KOLLMAN
金额：
$0.0万
依托单位：
MELLON PITTS CORPORATION (MPC CORP)
依托单位国家：
美国
项目类别：
财政年份：
1998
资助国家：
美国
项目状态：
已结题
起止时间：
1998-08-01 至 1999-07-31
来源：
https://reporter.nih.gov/project-details/6122457
关键词：
biological products biomedical resource computers drug /agent

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中文摘要
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英文摘要
We propose a continuation of our applications of molecular dynamics and free energy calculations to complex molecules on condensed phases, emphasizing applications to proteins, nucleic acids and ionophores. The goals of this research are to develop models that can correctly represent the structures and energetics of such systems and to apply these models to problems in ligand binding, protein and nucleic acid stability, enzyme catalysis and drug design. We also propose to continue to develop and optimize out AMBER software for use on both shared memory and message passing parallel computers.
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SIMULATION OF COMPLEX MOLECULAR SYSTEMS
  • 批准号：
    8364239
  • 项目类别：
  • 资助金额：
    $0.11万
  • 财政年份：
    2011
  • 负责人：
    PETER A KOLLMAN
  • 依托单位：
    CARNEGIE-MELLON UNIVERSITY
Collaboration work with AMBER
COLLABORATION WORK WITH AMBER
NON COVALENT INTERACTIONS IN MOLECULAR DESIGN & PROTEIN FOLDING
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