夏飞 - 华东师范大学 - 化学与分子工程学院

个人简介

工作经历 2007.09-2011.11，CAS-MPG计算生物研究所研究人员 2009.05-2010.06，海德堡大学理论研究中心访问学者 2011.11-2014.02，南洋理工大学生科院研究人员 2014.02至今，华师大学化学系副教授(海外引进人才) 教育经历 1997.09-2001.06，厦门大学化学系学士 2001.09-2004.06，厦门大学化学系物理化学硕士 2004.09-2007.06，厦门大学化学系物理化学博士荣誉及奖励获2021年度创新创业优秀指导教师指导本科生查锦寅项目《微管的粒粒化模型及其力学性质研究》获上海市级奖入选华师大2020年度创新创业成果展与最佳报告奖获第17届“挑战杯”学术技术作品竞赛校内预选一等奖获得中国化学会第32届学术年会第一分会优秀墙报奖获得“挑战杯”上海生课外学术科技作品竞赛三等奖指导本科生李峰宇《新的蛋白质超粗粒化模型的发展与运用》获上海市级奖中国化学会第32届学术年会第一分会口头报告

研究领域

肿瘤蛋白结构与功能的模拟与模型发展肿瘤蛋白的抑制剂设计与机械学习

近期论文

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Zeng, J.; Chen, J.; Xia, F.*; Deng, X.*; Xu, X.* 2024, in prep. Discovery of pan-KRas inhibitors thougth simulations. Zhu, Q. D.; Zhang, Y. W.*; Xia, F.* 2024, in prep. Effective volume correction for LJ static potential matching on coarse-graining small molecules. Hu, F. C.; Zhang, Y.; Li, P. F.; Xia, F.* 2024, in prep. Reparameterization of triphosphate groups of ATP/GTP. Li, L.*; Xia, F.*; Deng, X. M.* et al. 2024, in submission. Dimeric natural product inhibits colvent bonding. Hu, F. C.; Wang, Y. Q.; Zeng, J. Deng, X.*; Xia, F.*; Xu, X.* J. Phys. Chem. B 2024, 128, 1418. Unveiling the state transition mechanisms of Ras proteins through enhanced sampling and QM/MM simulations. Zha, J. Y.; Xia, F.* J. Chem. Theory Comput. 2023, 19, 5621. Development of hybrid AA and UCG models to investigate taxol-binding and dynein interactions on microtubules. Li, F. Y.; Zhang, Y. W.; Xia, F.*; Xu, X.* Phys. Chem. Chem. Phys. 2023, 25, 12882. Development of multiscale ultra-coarse-grained models for the SARS-CoV-2 virion from cryo-electron microscopy data. Zhu, X. L.; Liu, X. S.; Xia, F.*; Liu, L.* Molecules 2023, 28, 1767. Theroetical study on teh Cu-catalyzed ortho-selective C-H functionalization of naphthols with a-phenyl-a-diazoesters. Zhang, Y. W.; Wang, Y. C.; Xia. F.*; Cao, Z. X.*; Xu, X.* J. Chem. Theory Comput. 2022, 18, 4879. Accurate and efficient estimation of LJ interactions of coarse-grained particles via a potential matching method. Wang, Y. Q.; Gao, H.; Li, Y.; Zhang, I. Y.*; Xia, F.* Chin. J. Chem. Phys. 2022, 35, 471. Theoretical study of hydroggen-bond interactions of CO2 in the organnic absorbent 1,3-diphenyguanidine. Xiong, Y. Q.; Zeng, J.; Xia, F.*; Cui, Q.; Deng, X. M.*; Xu, X.* J. Comput. Chem. 2022, 43, 906. Conformations and binding pockets of HRas and its GEF complexes in the guanosine triphosphate exchange process. Zeng, J.; Chen, J.; Xia, F.*; Cui, Q.; Deng, X. M.*; Xu, X.* Phys. Chem. Chem. Phys. 2022, 24, 7653. Identification of functional substates of KRas during GTP hydrolysis with enhanced sampling simulations. Zeng, J.; Weng, J. W.; Zhang, Y. W.; Xia, F.*; Cui, Q.; Xu, X.* J. Phys. Chem. B 2021, 125, 8805. Conformational features of Ras: key hydrogen-bonding interactions of Q61 in the intermediate state during GTP hydrolysis. Ding, T.; Zha, J. Y.; Zhang, D.*; Xia, F.*; Gao, G.* et al. Green Chem. 2021, 23, 3386. CO2 atmosphere enables efficient catalytic hydration of ethylene oxide by IL/organic bases. Zha, J. Y.; Zhang, Y. W.; Xia, K. L.; Gr?ter, F.; Xia, F.* Front. Mol. Biosci. 2021, 7, 632122. (Invited). Coarse-grained simulation of mechanical properties of single microtubules with micrometer length. Zhang, Y, W.; Cao, Z. X.; Zhang, J. Z. H.; Xia, F.* J. Chem. Theory Comput. 2020, 16, 6678. Double-well ultra-coarse-grained model to describe protein conformational transitions. Zha, J. Y.; Wang, R.; Chen, J.; Gao, G. H.*; Xia, F.* J. Phys. Chem. A 2020, 124, 7991. Reaction Mechanistic study of CO2 and styrene oxide catalyzed by ionic liquids. Sheng, Z. Z.; Huang, M. M.; Xue, T.*; Xia, F.*; Wu, H. H.* RSC Adv. 2020, 10, 34910. Alcohol amine-catalyzed CO2 conversion for the synthesis of quinazoline-2,4-(1H,3H)-dione in water. Liu, L.; Gao, H.; Yang, S.; Chen, X.; Lu, Y.; Liu, Y.*; Xia, F.* J. Catal. 2020, 385, 183. Ir-catalyzed tandem hydroformylation-transfer hydrogenation of olefins with (trans-/cis-)formic acid as hydrogen source. Li, F. Y.; Zhang, J. Z. H.; Xia, F.* J. Phys. Chem. A 2020, 124, 2029. How CuCl and CuCl2 insert into C-N bonds of diazo compounds: an electronic structure and mechanistic study. Wu, Z. L.; Zhang, Y. W.; Zhang, J. Z. H.; Xia, K. L.*; Xia, F.* J. Comput. Chem. 2020, 41, 14. Determining optimal coarse-grained representation for biomolecules using internal cluster validation indexes. Chen, J.; Gao, H.; Ding, T.; Ji, L.; Zhang, J. Z. H.; Gao, G. H.*; Xia, F.* Front. Chem. 2019, 7, 615. Mechanistic studies of CO2 cycloaddition reaction catalyzed by amine-functonalized ionic liquids. Li, Z.; Wei, Q.; Song, L.; Han, W.; Wu, X.; Zhao, Y.; Xia, F.*; Liu, S.* Org. Lett. 2019, 21, 6413. A catalyst-free highly regioselective radical transformation of N-sulfonyl-1,2,3-triazoles in air. Zhang, Y. W.; Xia, K. L.*; Cao, Z. X.; Gr?ter, F.; Xia, F.* Phys. Chem. Chem. Phys. 2019, 21, 9720. A new method for constrution of CG models of large biomolecules from low resolution data of cryo-EM. Chen, J.; Huang, M. M.; Xia, F.* Chem. Phys. Lett. 2018, 713, 21. Conformer-related pathways in cycloadditon of vinylaziridines and alkynes catalyzed by rhodium complex. Li, Y.; Wang, X.; Ren, L.; Cao, X.; Ji, C.; Xia, F.*; Zhang, J. Z. H.* J. Chem. Inf. Model. 2018, 58, 1587. Electrostatic polarization effect on cooperative aggregation of full length human islet amyloid. Yang, D.; Liu, H.; Wang, D.; Luo, Z. J.; Lu, Y.; Xia, F.*; Liu, Ye.* Green Chem.2018, 20, 2588. Co-catalysis of bi-functional ligand based Pd-catalysis for tandem bis-alkoxycarbonylation of terminal alkynes. Wang, P.; Liu, L.; Luo, Z. J.; Zhou, Q.; Lu, Y.; Xia, F.*; Liu, Ye.* J. Catal. 2018, 361, 230. Combination of transition metal Rh-catalysis and tautomeric catalysis through a bi-functional ligand... Li, Y.; Zhang, Y. W.; Cui, Q.; Carsten, K.; Xia, F.*; Gerwert, K.* et al. J. Phys. Chem. Lett. 2018, 9, 1312. Specific sbustates of Ras to interact with GAPs and effectors: revealed by theoretical simulations and FTIR experiments. Ji, L. Z.; Luo, Z. J.; Zhang, Y.; Wang, R.; Ji, Y.; Xia, F.*; Gao, G. H.* Mol. Catal. 2018, 446, 124. Imidaolium ionic liquids/organic bases: effiicent intermolecular synergistic catalysts for the cycloaddition of CO2... Huang, M. M.; Luo, Z. J.; Zhu, T.; Chen, J.*; Zhang, J. Z. H.; Xia, F.* RSC Adv. 2017, 7, 51521. A theoretical study of substituent effect on reactions of amines, carbon dioxide and ethylene oxide and ethlene oxide ... Luo, Z. J.; Gao, Y.; Zhu, T.*; Zhang, J. Z. H.; Xia, F.* J. Phys. Chem. A 2017, 121, 6523. Origins of protons in C-H bond insertion prodcuts of phenols: proton-self-sufficietn function via water molecules. Zhang, Y. W.; Cao, Z. X.; Xia, F.* Chem. Phys. Lett. 2017, 681, 1.(cover) Construction of ultra-coarse-grained model of protein with a Gō-like potential. Liu, S.; Jiang, J.; Chen, J.; Wei, Q.; Yao, W.; Xia, F.*; Hu, W. H.* Chem. Sci.2017, 8, 4312. A DFT computation-inspired Rh(I)-catalyzed reaction via suppression of a-H shift in a-alkyldiazoacetates. Zhou, J.; Lv, S.; Zhang, D.; Xia, F.*; Hu, W. H.* J. Org. Chem. 2017, 82, 2599. Deactivating influcence of 3-olycosyl substituent on anomeric reactivity of thiomannoside... Zhang, Y. W.; Cao, Z. X.; Zhang, J. Z. H.; Xia, F.* J. Chem. Inf. Model. 2017, 57, 214. Performance comparions of systematic methods for rigrous definition of coarse-grained sites of biomolecules. Liu, S.; Yao, W.; Liu, Y.; Wei, Q.; Chen, J.; Wu, X.; Xia, F.*; Hu, W. H.* Sci. Adv. 2017, 3, e1602467. A Rh(II)-catalyzed multicomponent reaction by trapping an amino enol intermediate... Luo, Z. J.; Wang, B.; Liu, Y.; Gao, G.*; Xia, F.* Phys. Chem. Chem. Phys. 2016, 18, 27951. Reaction mechanisms of carbon dioxide, ethylene oxide adn amines catalyzed by ionic liquids BmimBr and BmimOAc Liu, Y.; Luo, Z. J.; Zhang, J. Z. H.; Xia, F.* J. Phys. Chem. A 2016,120, 6485. DFT calculations on the mechanism of transtion metal catalyzed reaction of diazo compounds wtih phenols. Li, M.; Zhang, J. Z. H.; Xia, F.* J. Chem. Theory Comput. 2016,12, 2091. Constructing optimal coarse-grained sites of huge biomolecules by fluctuation maximization. Liu, Y.; Yu, Z.; Zhang, J. Z. H.; Liu, L.*; Xia, F.* J. Phys. Chem. A 2016, 120, 1925. Theoretical investigation of mechanisms of C(sp2)-H and C(sp3)-H bond insertion by gold carbenes. Wang, B.; Luo, Z. J.; Elageed, E.; Wu, S.; Xia, F.*; Gao, G.* et al. ChemCatChem 2016, 8, 830. DBU and DBU-derived ionic liquid synergistic catalysis for conversion of CO2/CS2 to 3-aryl-2-oxazolidinones. Liu, Y; Yu, Z.; Zhang, J. Z. H.; Liu, L.*; Xia, F.*; Zhang, J. L.* Chem. Sci. 2016, 7, 1988. Origins of unique gold-catalyzed chemo- and site-selective C-H functionalization of phenols with diazo compounds. Li, M.; Zhang, J. Z. H.; Xia, F.* J. Comput. Chem. 2016,37, 795. A new algorithm for construction of coarse-grained sites of large biomolecules. Wang, Y.; Zhang, P.; Liu, Y.; Xia, F.*; Zhang, J. L.* Chem. Sci. 2015, 6, 5564. Enantioselective gold-catalyzed intermolecular [2+2] versus [4+2]-cycloadditions of 3-strylindoles with N-allenamides. Xu, L.; Huang, D.;Xia, F.*; Li, X.; Fan, F.*; Li, C.; Wu, P.* et al. Chem. Commun. 2015, 51, 9010. Construction of unique six-coordinated titanium species with an organic amime ligand in titanosilicate... Li, M.; Zhang, J. Z. H.; Xia, F.* Chem. Phys. Lett. 2015, 618, 102. Heterogenous elastic network model improves description of slow motions of proteins in solution. Li, M.; Zhang, J. Z. H.*; Xia, F.* J. Mol. Model. 2014, 20, 2530. Combined effect of confinement and affinity of crowded environment on conformation switching of adenylate kinase. Xia, F.; Tong, D.; Yang, L.; Wang, D.; Hong, H. C.; Koehl, P.; Lu, L.* J. Comput. Chem. 2014, 35, 1111. Identifying essential pairwise interactions in elastic network model using the alpha shape theory. Xia, F.; Tong, D.; Lu, L.* J. Chem. Theory Comput. 2013, 9, 3704. Robust heterogeneous elastic network model precisely reproduces the experimental B-factors of biomolecules. Xia, F.; Lu, L.* J. Chem. Theory Comput. 2012, 8, 4797. Multiscale coarse-graining via normal mode analysis. Rudack, T.; Xia, F.; K?tting, C.; Schlitter, J.; Gerwert, K.* Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 15295. Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations. Xia, F.; Rudack, T.; Cui, Q.; K?tting, C.; Gerwert,K.* J. Am. Chem. Soc. 2012, 134, 20041. Detailed structure of the H2PO4--guanosine diphosphate intermediate in Ras-GAP decoded from FTIR experiments by biomolecular simulations. Rudack, T.; Xia, F.; K?tting, C.; Schlitter, J.; Gerwert, K.* Biophys. J. 2012,103, 293. The role of Mg for geometry and charge in GTP hydrolysis revealed by QM/MM simulations. Xia, F.; Rudack, T.; K?tting, C.; Schlitter, J.; Gerwert, K.* Phys. Chem. Chem. Phys. 2011, 13, 21451. The specific vibrational modes of GTP in solution and Ras protein: a detailed theoretical analysis revealed by QM/MM simulation. Xia, F.; Bronowska, A. K.; Chen, S. M.; Gr?ter, F.* J. Phys. Chem. B 2011, 115, 10126. Base-catalyzed peptide hydrolysis is insensitive to mechanical stress. Xia, F.; Thirumalai, D.*; Gr?ter, F.* Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 6963. Minimum energy compact structures in force-quench polyubiquitin folding are domain swapped. Stacklies, W.; Xia, F.; Gr?ter, F.* Plos Comp. Biol. 2009, 5, e1000574. Dynamic allostery in the methionine repressor revealed by force distribution analysis. Xia, F.; Xie, H. J.; Cao, Z. X.* Int. J Quantum Chem. 2008, 108, 57. Density functional study of protonation of deoxynucleosides: electrophilic active sites and proton affinities. Xie, H. J.; Wu, R. B.; Xia, F.; Cao, Z. X.* J. Comput. Chem. 2008, 29, 2025. Effects of electron attachment on C5'-O5' and C1'-N1 bond cleavages of pyrimidine nucleotides: a theoretical study. Xia, F.; Cao, Z. X.* Organometallics 2007, 26, 6076. Reaction mechanisms for C-O bond coupling from Pt4CH2+ and O2: a relativistic density functional study. Chen, J.; Xia, F.; Cao, Z. X.* J. Mol. Struct.: THEOCHEM 2007, 808, 9. Dehydrogenation reactivities of bimetallic species RhMCH2+ (M=Pt, Rh) with different spin multiplicities toward NH3 in the gas phase: a density functional theory study. Xie, H. J.; Xia, F.; Cao, Z. X.* J. Phys. Chem. A 2007, 111, 4384. Density functional study toward understanding dehydrogenation of the adenine- thymine base pair and its anion. Xia, F.; Cao, Z. X.* J. Phys. Chem. A 2006, 110, 10078. Relativistic DFT studies of dehydrogenation of methane by Pt cationic clusters: cooperative effect of bimetallic clusters. Xia, F.; Chen, J.; Cao,Z. X.* Chem. Phys. Lett. 2006, 418, 386. Relativistic density-functional study on the dehydrogenation reactivity of PtMCH2+ toward NH3. Xia, F.; Chen, J.; Zeng, K.; Cao,Z. X.* Organometallics 2005, 24, 1845. Density functional characterization of reactions of bimetalliccarbenes PtMCH2+ with NH3 in the gas phase. Xia, F.; Lin,Y. Z.; Xu, Z. X.; Lin, J. D.; Lu, X.; Liao, D. W. Chin. J. Chem. Phys. 2004, 17, 139. Electronic states and spectroscopic properties of RuH2 and RuN2. Xia, F.; Lin, Y. Z.; Xu, Z. X.; Lin, J. D.; Lu, X.; Liao, D. W. Acta Phys.-Chim.Sini. 2003, 19, 1119. The theoretical computation on Ru2N2 cluster with C2v symmetry.

学术兼职

中国化学会会员中国生物物理学会会员上海纽约大学-华师大联合计算化学中心成员