Molecular Computation Core Facility

分子计算核心设施(MCCF)为中心的研究社区提供 生物分子结构和动力学(CBSD)一种环境，旨在解决和促进他们的 计算生物化学研究。核心的重点是提供知情的指导，以 帮助调查人员设计和实施适当的计算建模策略 高效地满足他们的研究需求。为了实现这一目标，我们为双方提供了我们的专业知识 签约服务和培训，在我们不断扩大的前沿建模和发现库中 软件平台，包括基于结构的药物设计、传统分子和加速分子设计 动力学、配体-受体对接、量子力学计算和比较蛋白质 模特儿。我们广泛的工具与强大的、面向计算的硬件相匹配，提供 与CBSD相关的研究人员拥有充足的资源和选择，以实现他们的研究目标。由于 在MCCF的研究的理论性质，我们促进计算策略，集成 来自实验方法的反馈。这种方法不仅有助于在Silico模型中进行验证，而且还 通过提供对系统的功能相关方面的见解来补充实验数据 无法使用X射线结晶学和荧光等实验方法 光谱学。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机构之间的合作努力。

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.