SIMULATION OF COMPLEX MOLECULAR SYSTEMS

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 摘要：我们计划继续开发和增强我们用于并行计算机的琥珀软件，并使用该软件和其他软件来了解涉及蛋白质、核酸和其他生物感兴趣的分子的复杂分子系统中的分子识别和酶催化。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Abstract: We propose to continue to develop and enhance our AMBER software for parallel computers and to use this and other software to understand molecular recognition and enzyme catalysis in complex molecular systems involving proteins, nucleic acids and other molecules of biological interest.