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Xiongwu Wu

national institutes of health

34H-index
103Paper Count
5.2KCitation Count
Published Papers 43
Publication Date
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Multiscale machine learning molecular mechanics for mechanism and stereoselectivity of Diels-Alderase catalysis
errNature Communications
IF15.7
err2026-05-13
err0
errOAAI
errXujian Wang; Haocheng Tang; Xiongwu Wu; Bernard R. Brooks; Junmei Wang; Wan-Lu Li
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DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and Validation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-11-01
err0
PREAI
errHuang, Zhen; Duan, Yong; Wu, Xiongwu; Luo, Ray
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Self-Guided Molecular Simulation Methods
errINTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
IF4.9
err2025-10-26
err0
PREAI
errWu, Xiongwu; Brooks, Bernard R.
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Recent Developments in Amber Biomolecular Simulations
errJournal of Chemical Information and Modeling
IF5.3
err2025-07-29
err0
errOAAI
errDavid A. Case; David S. Cerutti; Vinícius Wilian D. Cruzeiro; Thomas A. Darden; Robert E. Duke; Mahdieh Ghazimirsaeed; George M. Giambaşu; Timothy J. Giese; Andreas W. Götz; Julie A. Harris; Koushik Kasavajhala; Tai-Sung Lee; Zhen Li; Charles Lin; Jian Liu; Yinglong Miao; Romelia Salomon-Ferrrer; Jana Shen; Ryan Snyder; Jason Swails; Ross C. Walker; Jinan Wang; Xiongwu Wu; Jinzhe Zeng; Thomas E. Cheatham III; Daniel R. Roe; Adrian Roitberg; Carlos Simmerling; Darrin M. York; Maria C. Nagan; Kenneth M. Merz Jr.
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Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics Potentials
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-04
err0
errOAAI
errXujian Wang; Xiongwu Wu; Bernard R. Brooks; Junmei Wang
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errSave
Self-Guided Molecular Simulation to Enhance Concerted Motion
errINTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
IF4.9
err2025-02-25
err0
errOAAI
errWu, Xiongwu; Brooks, Bernard R.
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The AmberTools
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-10-08
err474
errOAAI
errCase, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andres; Cruzeiro, Vinicus Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Gotz, Andreas W.; Gohlke, Holger; Izadi, Saeed; Kasavajhala, Koushik; Kaymak, Mehmet C.; King, Edward; Kurtzman, Tom; Lee, Tai-Sung; Li, Pengfei; Liu, Jian; Luchko, Tyler; Luo, Ray; Manathunga, Madushanka; Machado, Matias R.; Nguyen, Hai Minh; O'Hearn, Kurt A.; Onufriev, Alexey V.; Pan, Feng; Pantano, Sergio; Qi, Ruxi; Rahnamoun, Ali; Risheh, Ali; Schott-Verdugo, Stephan; Shajan, Akhil; Swails, Jason; Wang, Junmei; Wei, Haixin; Wu, Xiongwu; Wu, Yongxian; Zhang, Shi; Zhao, Shiji; Zhu, Qiang; Cheatham, I. I. I. Thomas E.; Roe, Daniel R.; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M.; Nagan, Maria C.; Merz, Jr Kenneth M.
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Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-01-27
err20
PREAI
errMan, Viet Hoang; Wu, Xiongwu; He, Xibing; Xie, Xiang-Qun; Brooks, Bernard R.; Wang, Junmei
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Reformulation of the self-guided molecular simulation method
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-09-04
err4
errOAAI
errWu, Xiongwu; Brooks, Bernard R.
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Membrane cholesterol dependence of cannabinoid modulation of glycine receptor
errFASEB JOURNAL
IF4.2
err2020-07-01
err18
errOAAI
errYao, Lei; Wells, Marta; Wu, Xiongwu; Xu, Yan; Zhang, Li; Xiong, Wei
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Protonation state of the selectivity filter of bacterial voltage-gated sodium channels is modulated by ions
errPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
IF2.8
err2019-11-12
err8
PREAI
errDamjanovic, Ana; Chen, Ada Y.; Rosenberg, Robert L.; Roe, Daniel R.; Wu, Xiongwu; Brooks, Bernard R.
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The homogeneity condition: A simple way to derive isotropic periodic sum potentials for efficient calculation of long-range interactions in molecular simulation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-06-05
err8
errOAAI
errWu, Xiongwu; Brooks, Bernard R.
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errSave
Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2018-10-15
err21
errOAAI
errNishikawa, Naohiro; Han, Kyungreem; Wu, Xiongwu; Tofoleanu, Florentina; Brooks, Bernard R.
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errSave
Glutamate Receptor Ion Channel Activation Mechanism Revealed by Cryo-EM Maps
errBIOPHYSICAL JOURNAL
IF3.1
err2017-02-01
err0
errOAAI
errWu, Xiongwu; Brooks, Bernard R.
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errSave
Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2016-10-28
err7
errOAAI
errWu, Xiongwu; Pickard, Frank C.; Brooks, Bernard R.
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The ubiquitin ligase Ubr4 controls stability of podocin/MEC-2 supercomplexes
errHUMAN MOLECULAR GENETICS
IF3.2
err2016-01-19
err48
errOAAI
errRinschen, Markus M.; Bharill, Puneet; Wu, Xiongwu; Kohli, Priyanka; Reinert, Matthaeus J.; Kretz, Oliver; Saez, Isabel; Schermer, Bernhard; Hoehne, Martin; Bartram, Malte P.; Aravamudhan, Sriram; Brooks, Bernard R.; Vilchez, David; Huber, Tobias B.; Mueller, Roman-Ulrich; Krueger, Marcus; Benzing, Thomas
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Self-Guided Langevin Dynamics via Generalized Langevin Equation
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2015-07-16
err58
errOAAI
errWu, Xiongwu; Brooks, Bernard R.; Vanden-Eijnden, Eric
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Comparative phosphoproteomic analysis of mammalian glomeruli reveals conserved podocin C-terminal phosphorylation as a determinant of slit diaphragm complex architecture
errPROTEOMICS
IF3.9
err2015-01-19
err22
errOAAI
errRinschen, Markus M.; Pahmeyer, Caroline; Pisitkun, Trairak; Schnell, Nicole; Wu, Xiongwu; Maass, Martina; Bartram, Malte P.; Lamkemeyer, Tobias; Schermer, Bernhard; Benzing, Thomas; Brinkkoetter, Paul T.
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Maturation of the HIV-1 core by a non-diffusional phase transition
errNature Communications
IF15.7
err2015-01-08
err60
errOAAI
errFrank, Gabriel A.; Narayan, Kedar; Bess, Julian W., Jr.; Del Prete, Gregory Q.; Wu, Xiongwu; Moran, Amy; Hartnell, Lisa M.; Earl, Lesley A.; Lifson, Jeffrey D.; Subramaniam, Sriram
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Paradigm Shift in the Mechanism of HIV-1 Core Biogenesis
errBIOPHYSICAL JOURNAL
IF3.1
err2015-01-01
err0
errOAAI
errFrank, Gabriel A.; Narayan, Kedar; Bess, Julian W., Jr.; Del Prete, Gregory Q.; Wu, Xiongwu; Moran, Amy; Hartnell, Lisa; Earl, Lesley A.; Lifson, Jeffrey D.; Subramaniam, Sriram
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Research Directions

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Co-authors
Cooperation Journals
张
张丽 (Li Zhang)
H-index: 121 · Papers: 2.6K
J
Jeffrey D. Lifson
H-index: 109 · Papers: 540
D
David A. Case
H-index: 107 · Papers: 518
S
Shaomeng Wang
H-index: 101 · Papers: 1.0K
T
Tobias B. Huber
H-index: 88 · Papers: 562
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