Molecular Computation Core Facility

分子计算核心设施（MCCF）为该中心的研究社区提供了 生物分子结构和动力学（CBSD）是一个环境，旨在解决和促进他们的 计算生物化学研究核心文件的重点是提供知情指导， 帮助研究人员设计和实施计算建模策略， 有效满足他们的研究需求。为了实现这一目标，我们提供专业知识， 在我们不断扩大的前沿建模和发现库中， 软件平台，包括用于基于结构的药物设计、传统和加速分子生物学 动力学、配体-受体对接、量子力学计算和比较蛋白质 建模我们广泛的工具与强大的面向计算的硬件相匹配， CBSD附属调查人员拥有充足的资源和选择来实现他们的研究目标。由于 在MCCF研究的理论性质，我们促进计算策略，整合 实验方法的反馈。这种方法不仅有助于验证计算机模型， 通过提供对系统功能相关方面的见解来补充实验数据， X射线晶体学和荧光等实验方法无法获得 谱整合理论和经验方法的协同作用使 MCCF推动CBSD附属研究人员和其他核心设施之间的合作努力。

The Molecular Computation Core Facility (MCCF) provides the research community at the Center for Biomolecular Structure and Dynamics (CBSD) an environment tuned to address and facilitate their computational biochemistry investigations. The focus of the Core is to provide informed guidance to help investigators design and implement computational modeling strategies that appropriately and efficiently meet their research needs. To accomplish this goal, we offer our expertise, for both contracted services and training, in our expanding library of leading-edge modeling and discovery software platforms, including for structure-based drug design, traditional and accelerated molecular dynamics, ligand-receptor docking, quantum mechanics calculations, and comparative protein modeling. Our wide array of tools is matched with powerful, computation-oriented hardware, providing CBSD-affiliated investigators with ample resources and options to reach their research goals. Due to the theoretical nature of research at the MCCF, we promote computation strategies that integrate feedback from experimental methods. This approach not only helps validate in silico models, but also complements experimental data by providing insights into functionally relevant aspects of a system that are inaccessible to experimental approaches such as X-ray crystallography and fluorescence spectroscopy. The synergy from integrating theoretical and empirical approaches uniquely positions the MCCF to drive collaborative efforts between CBSD-affiliated researchers and other Core facilities.