【摘 要】
：
QM computations and MD simulations are combined into several approaches to address the accuracy in computing biomolecular complexes, with aids of optimal pa
【机 构】
：
School of Life Science and Biotechnology, Dalian University of Technology, Dalian, Liaoning Province
【出 处】
：
International Conference on Theoretical and High Performance
论文部分内容阅读
QM computations and MD simulations are combined into several approaches to address the accuracy in computing biomolecular complexes, with aids of optimal parameterizations and accurate extrapolations, based on our previous studies in the developments of Gaussian basis sets, CHARMM parameters, and docking scoring functions, as well as the applications of these methods to a plenty of systems including nano-size structures, metal clusters, enzyme activation mode, protein structure determination, and some biomolecular complexes for regulating protein-protein interactions and drug discovery.
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