夏飞

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:

厦门大学化学系与生物系；

美国波士顿大学化学系；

德国海德堡理论研究中心；

新加坡南洋理工数学系；

广州医科大学；

2023.07，西宁第17届全国计算机化学学术会议邀请报告；

2023.06，青岛第33届化学会第27分会口头报告； 

2021.04，珠海第32届化学会第1、第24分会邀请报告；

2019.10，南京复杂体系计算统计力学学研讨会口头报告。

2019.05，协办第二届青年理论化学会议-生物体系多尺度模拟。

2019.04，贵州纳米材料模拟与计算重点实验室邀请报告。

2018.12，合肥复杂体系计算统计力学学研讨会口头报告。

2018.06，第二届世界华人计算生物与模拟会议邀请报告。

2018.05，化学会31届年会量子与经典动力学分会口头报告。
2017.11，第14届全国计算机化学学术会议邀请报告。

2017.10，北京师范大学生物理论与计算交流会邀请报告。

2017.06，大连第15届全国量子化学会议口头报告。

2016.10，上海交大第4届国际分子模拟大会邀请报告。
2016.07，中国化学会30届年会分会口头报告。

2016.06，合肥中科大第4届全国生物物理化学会议口头报告。

2016.05，生物体系的多尺度模拟-中德双边国际研讨会(会议主办人)。

2016.05，上海第17届结构生物学合作网络会议口头报告。

2015.11，广州第13届全国计算机化学学术会议邀请报告。

2015.10，上海药物所蛋白质功能结构计算模拟研讨会邀请报告。

2015.04，上海地区高校理论化学研讨会口头报告。

2014.09，苏州冷泉港亚洲GTPase国际会议口头报告。

2014.06，太原第12届全国量子化学会议口头报告。

本科生专业必修课程《物质结构》；

研究生专业选修课程《量子化学与分子动力学在化学中运用》；

• 2021.01，国家自然科学基金面上项目（No.22073029，项目主持人，在研）。

• 2018.01，国家自然科学基金面上项目（No.21773065，项目主持人，结题）。
  

• 2016.03，国家自然科学基金中德专项基金（GZ.1292，项目主持人，结题）。
  

• 2015.01，国家自然科学基金重点项目（No.21433004，项目参与人，结题）。
  

• 2015.01，国家自然科学基金面上项目（No.21473056，项目主持人，结题）。

• 2014.06，上海市自然科学研究基金（No.14ZR1411800，项目主持人，结题）。

• 2011.06，优秀青年人才领域前沿项目（No. 2011KIP310，项目主持人，结题）。

【2020-2025年】

[XX]

[48] Zeng, J.; Chen, J.; Xia, F.*; Deng, X.*; Xu, X.*  2024, in prep.

       Discovery of pan-KRas inhibitors thougth simulations.

[47] Zhu, Q. D.; Zhang, Y. W.*; Xia, F.* 2024, in prep.

       Effective volume correction for LJ static potential matching on coarse-graining small molecules.

[46] Hu, F. C.; Zhang, Y.; Li, P. F.;   Xia, F.*  2024, in prep.

       Reparameterization of triphosphate groups of ATP/GTP.

[45] Li, L.*; Xia, F.*; Deng, X. M.* et al. 2024, in submission.

       Dimeric natural product inhibits colvent bonding.

[44] 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.

[43] 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. 

[42] 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.

[41]  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.

[40] 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.

[39] 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.

[38] 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.

[37] 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.

[36] 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.

[35] 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.

[34] Zha, J. Y.; Zhang, Y. W.; Xia, K. L.; Gräter, F.; Xia, F.*  Front. Mol. Biosci. 2021, 7, 632122. (Invited).

       Coarse-grained simulation of mechanical properties of single microtubules with micrometer length.

【2015-2020年】

[33] 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.

[32] 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.

[31] 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.

[30] 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.

[29] 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.

[28] 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.

[27] 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.

[26] 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.

[25] Zhang, Y. W.; Xia, K. L.*; Cao, Z. X.; Gräter, 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.

[24] 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.

[23] 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.

[22] 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.

[21] 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...

[20] 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.

[19] 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...

[18] 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 ...

[17] 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.

[16] 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.

[15] 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.

[14] 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...

[13] 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.

[12] 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...

[11] 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

[10] 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.

[9] 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.

[8] 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.

[7] 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.

[6] 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.

[5] 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.

[4] 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.

[3] 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...

[2] 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.

[1] 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.

【2014年前】

[20] 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.

[19] 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.

[18] Xia, F.; Lu, L.* J. Chem. Theory Comput. 2012, 8, 4797.

       Multiscale coarse-graining via normal mode analysis.

[17] Rudack, T.; Xia, F.; Kötting, 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.

[16] Xia, F.; Rudack, T.; Cui, Q.; Kötting, 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.

[15] Rudack, T.; Xia, F.; Kötting, 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.

[14] Xia, F.; Rudack, T.; Kötting, 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.

[13] Xia, F.; Bronowska, A. K.; Chen, S. M.; Gräter, F.* J. Phys. Chem. B 2011, 115, 10126.

      Base-catalyzed peptide hydrolysis is insensitive to mechanical stress.

[12] Xia, F.; Thirumalai, D.*; Gräter, F.* Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 6963.

       Minimum energy compact structures in force-quench polyubiquitin folding are domain swapped.

[11] Stacklies, W.; Xia, F.; Gräter, F.* Plos Comp. Biol. 2009, 5, e1000574.

       Dynamic allostery in the methionine repressor revealed by force distribution analysis.

[10] 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.

[9] Xie, H. J.; Wu, R. B.; Xia, F.; Cao, Z. X.* J. Comput. Chem. 2008, 29, 2025.

     Effects of electron attachment on C_5'-O_5' and C_1'-N₁ bond cleavages of pyrimidine nucleotides: a theoretical study.

[8] 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.

[7] 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.

[6] 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.

[5] 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.

[4] 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.

[3] 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.

[2] 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.

[1] 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 C_2v symmetry.

>> 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；

ü入选华师大2020年度创新创业成果展与最佳报告奖；

ü获第17届“挑战杯”学术技术作品竞赛校内预选一等奖；

ü获得中国化学会第32届学术年会第一分会优秀墙报奖；

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;