2022年11月14日浙江大学白瑞良团队联合山东省立医院刘英超团队在Nature子刊《Nature Biomedical Engineering》杂志(2022年影响因子为29.234)发表了研究论文,题目为“Transmembrane water-efflux rate measured by magnetic resonance ...2022年11月14日浙江大学白瑞良团队联合山东省立医院刘英超团队在Nature子刊《Nature Biomedical Engineering》杂志(2022年影响因子为29.234)发表了研究论文,题目为“Transmembrane water-efflux rate measured by magnetic resonance imaging as a biomarker of the expression of aquaporin-4 in gliomas”(https://www.nature.com/articles/s41551-022-00960-9)。展开更多
Motivated by several long-lasting mechanistic questions for biomolecular proton pumps,we have engaged in developing hybrid quantum mechanical/molecular mechanical(QM/MM) methods that allow an efficient and reliable de...Motivated by several long-lasting mechanistic questions for biomolecular proton pumps,we have engaged in developing hybrid quantum mechanical/molecular mechanical(QM/MM) methods that allow an efficient and reliable description of long-range proton transport in transmembrane proteins.In this review,we briefly discuss several relevant issues:the need to develop a "multi-scale" generalized solvent boundary potential(GSBP) for the analysis of chemical events in large trans-membrane proteins,approaches to validate such a protocol,and the importance of improving the flexibility of QM/MM Hamiltonian.Several recent studies of model and realistic protein systems are also discussed to help put the discussions into context.Collectively,these studies suggest that the QM/MM-GSBP framework based on an approximate density functional theory(SCC-DFTB) as QM holds the promise to strike the proper balance between computational efficiency,accuracy and generality.With additional improvements in the methodology and recent developments by others,especially powerful sampling techniques,this "multi-scale" framework will be able to help unlock the secrets of proton pumps and other biomolecular machines.展开更多
文摘2022年11月14日浙江大学白瑞良团队联合山东省立医院刘英超团队在Nature子刊《Nature Biomedical Engineering》杂志(2022年影响因子为29.234)发表了研究论文,题目为“Transmembrane water-efflux rate measured by magnetic resonance imaging as a biomarker of the expression of aquaporin-4 in gliomas”(https://www.nature.com/articles/s41551-022-00960-9)。
基金supported in part by NIH grant R01-GM084028NSF grant CHE-0957285+1 种基金U.S.Department of Energy Genomics:GTL and Sci-DAC Programs (DEFG02-04ER25627)supported in part by the National Science Foundation through a major instrumentation grant (CHE-0840494)
文摘Motivated by several long-lasting mechanistic questions for biomolecular proton pumps,we have engaged in developing hybrid quantum mechanical/molecular mechanical(QM/MM) methods that allow an efficient and reliable description of long-range proton transport in transmembrane proteins.In this review,we briefly discuss several relevant issues:the need to develop a "multi-scale" generalized solvent boundary potential(GSBP) for the analysis of chemical events in large trans-membrane proteins,approaches to validate such a protocol,and the importance of improving the flexibility of QM/MM Hamiltonian.Several recent studies of model and realistic protein systems are also discussed to help put the discussions into context.Collectively,these studies suggest that the QM/MM-GSBP framework based on an approximate density functional theory(SCC-DFTB) as QM holds the promise to strike the proper balance between computational efficiency,accuracy and generality.With additional improvements in the methodology and recent developments by others,especially powerful sampling techniques,this "multi-scale" framework will be able to help unlock the secrets of proton pumps and other biomolecular machines.
