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Chengwen Liu, Ph.D. - Publications

Affiliations: 
2010-2015 College of Chemistry & Molecular Engineering Peking University, Beijing, Beijing Shi, China 
 2015-2018 Department of Biomedical Engineering University of Texas at Austin, Austin, Texas, U.S.A. 
Area:
Molecular Modelling, Quantum Chemistry, Drug Discovery
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42 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Wang Y, Inizan TJ, Liu C, Piquemal JP, Ren P. Incorporating Neural Networks into the AMOEBA Polarizable Force Field. The Journal of Physical Chemistry. B. PMID 38445577 DOI: 10.1021/acs.jpcb.3c08166  0.304
2023 Maghsoud Y, Vázquez-Montelongo EA, Yang X, Liu C, Jing Z, Lee J, Harger M, Smith AK, Espinoza M, Guo HF, Kurie JM, Dalby KN, Ren P, Cisneros GA. Computational Investigation of a Series of Small Molecules as Potential Compounds for Lysyl Hydroxylase-2 (LH2) Inhibition. Journal of Chemical Information and Modeling. 63: 986-1001. PMID 36779232 DOI: 10.1021/acs.jcim.2c01448  0.564
2023 Wait EE, Gourary J, Liu C, Spoerke ED, Rempe SB, Ren P. Development of AMOEBA Polarizable Force Field for Rare-Earth La Interaction with Bioinspired Ligands. The Journal of Physical Chemistry. B. 127: 1367-1375. PMID 36735638 DOI: 10.1021/acs.jpcb.2c07237  0.554
2022 Wang Y, Walker BD, Liu C, Ren P. An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules. Molecules (Basel, Switzerland). 27. PMID 36500658 DOI: 10.3390/molecules27238567  0.658
2022 Yang X, Liu C, Kuo YA, Yeh HC, Ren P. Computational study on the binding of Mango-II RNA aptamer and fluorogen using the polarizable force field AMOEBA. Frontiers in Molecular Biosciences. 9: 946708. PMID 36120549 DOI: 10.3389/fmolb.2022.946708  0.492
2022 Walker B, Liu C, Wait E, Ren P. Automation of AMOEBA polarizable force field for small molecules: Poltype 2. Journal of Computational Chemistry. PMID 35778723 DOI: 10.1002/jcc.26954  0.672
2022 Arabzadeh H, Liu C, Acevedo O, Ren P, Yang W, Albrecht-Schönzart T. Hydration of divalent lanthanides, Sm and Eu : A molecular dynamics study with polarizable AMOEBA force field. Journal of Computational Chemistry. PMID 35648124 DOI: 10.1002/jcc.26933  0.516
2022 Yang X, Liu C, Walker BD, Ren P. Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics. The Journal of Chemical Physics. 153: 064103. PMID 35287459 DOI: 10.1063/5.0016376  0.675
2021 Yang X, Liu C, Ren P. High Order Ab Initio Valence Force Field with Chemical Pattern Based Parameter Assignment. Journal of Computational Biophysics and Chemistry. 21: 431-447. PMID 35784097 DOI: 10.1142/s2737416521420047  0.529
2021 Litman JM, Liu C, Ren P. Atomic Polarizabilities for Interactive Dipole Induction Models. Journal of Chemical Information and Modeling. PMID 34962789 DOI: 10.1021/acs.jcim.1c01307  0.507
2021 Jing Z, Rackers JA, Pratt LR, Liu C, Rempe SB, Ren P. Thermodynamics of ion binding and occupancy in potassium channels. Chemical Science. 12: 8920-8930. PMID 34257893 DOI: 10.1039/d1sc01887f  0.599
2021 El Ahdab D, Lagardère L, Inizan TJ, Célerse F, Liu C, Adjoua O, Jolly LH, Gresh N, Hobaika Z, Ren P, Maroun RG, Piquemal JP. Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface. The Journal of Physical Chemistry Letters. 6218-6226. PMID 34196568 DOI: 10.1021/acs.jpclett.1c01460  0.501
2021 El Ahdab D, Lagardère L, Inizan TJ, Célerse F, Liu C, Adjoua O, Jolly LH, Gresh N, Hobaika Z, Ren P, Maroun RG, Piquemal JP. Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface. The Journal of Physical Chemistry Letters. 6218-6226. PMID 34196568 DOI: 10.1021/acs.jpclett.1c01460  0.501
2021 Jaffrelot Inizan T, Célerse F, Adjoua O, El Ahdab D, Jolly LH, Liu C, Ren P, Montes M, Lagarde N, Lagardère L, Monmarché P, Piquemal JP. High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Chemical Science. 12: 4889-4907. PMID 34168762 DOI: 10.1039/d1sc00145k  0.523
2021 Jaffrelot Inizan T, Célerse F, Adjoua O, El Ahdab D, Jolly LH, Liu C, Ren P, Montes M, Lagarde N, Lagardère L, Monmarché P, Piquemal JP. High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Chemical Science. 12: 4889-4907. PMID 34168762 DOI: 10.1039/d1sc00145k  0.523
2021 Jing Z, Liu C, Ren P. Advanced Electrostatic Model for Monovalent Ions Based on Ab Initio Energy Decomposition. Journal of Chemical Information and Modeling. PMID 34096706 DOI: 10.1021/acs.jcim.1c00426  0.631
2020 Pan C, Liu C, Peng J, Ren P, Huang X. Three-site and five-site fixed-charge water models compatible with AMOEBA force field. Journal of Computational Chemistry. PMID 31976572 DOI: 10.1002/Jcc.26151  0.571
2020 Yang X, Liu C, Walker BD, Ren P. Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics Journal of Chemical Physics. 153: 64103. DOI: 10.1063/5.0016376  0.66
2019 Liu C, Piquemal JP, Ren P. Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential. The Journal of Physical Chemistry Letters. PMID 31865706 DOI: 10.1021/Acs.Jpclett.9B03489  0.62
2019 Liu C, Piquemal JP, Ren P. AMOEBA+ Classical Potential for Modeling Molecular Interactions. Journal of Chemical Theory and Computation. PMID 31136175 DOI: 10.1021/Acs.Jctc.9B00261  0.613
2019 Jing Z, Liu C, Cheng SY, Qi R, Walker BD, Piquemal JP, Ren P. Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications. Annual Review of Biophysics. PMID 30916997 DOI: 10.1146/Annurev-Biophys-070317-033349  0.707
2019 Dou JH, Yu ZA, Zhang J, Zheng YQ, Yao ZF, Tu Z, Wang X, Huang S, Liu C, Sun J, Yi Y, Cao X, Gao Y, Wang JY, Pei J. Organic Semiconducting Alloys with Tunable Energy Levels. Journal of the American Chemical Society. PMID 30810311 DOI: 10.1021/Jacs.8B13471  0.378
2018 Rackers JA, Liu C, Ren P, Ponder JW. A physically grounded damped dispersion model with particle mesh Ewald summation. The Journal of Chemical Physics. 149: 084115. PMID 30193468 DOI: 10.1063/1.5030434  0.69
2018 Jing Z, Liu C, Qi R, Ren P. Many-body effect determines the selectivity for Ca and Mg in proteins. Proceedings of the National Academy of Sciences of the United States of America. PMID 30038003 DOI: 10.1073/Pnas.1805049115  0.624
2018 He Z, Feng G, Yang B, Yang L, Liu CW, Xu HG, Xu XL, Zheng WJ, Gao YQ. Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride. The Journal of Chemical Physics. 148: 222839. PMID 29907039 DOI: 10.1063/1.5024279  0.568
2018 Qi R, Jing Z, Liu C, Piquemal JP, Dalby KN, Ren P. Elucidating the Phosphate Binding Mode of PBP: The Critical Effect of Buffer Solution. The Journal of Physical Chemistry. B. PMID 29807433 DOI: 10.1021/Acs.Jpcb.8B03194  0.624
2017 Jing Z, Qi R, Liu C, Ren P. Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field. The Journal of Chemical Physics. 147: 161733. PMID 29096462 DOI: 10.1063/1.4985921  0.665
2017 Feng G, Liu CW, Zeng Z, Hou GL, Xu HG, Zheng WJ. Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations. Physical Chemistry Chemical Physics : Pccp. PMID 28581547 DOI: 10.1039/C7Cp02965A  0.346
2017 Liu C, Qi R, Wang Q, Piquemal JP, Ren P. Capturing Many-body Interactions with Classical Dipole Induction Models. Journal of Chemical Theory and Computation. PMID 28482664 DOI: 10.1021/Acs.Jctc.7B00225  0.578
2016 Hou GL, Liu CW, Li RZ, Xu HG, Gao YQ, Zheng WJ. Emergence of Solvent-Separated Na(+)-Cl(-) Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations. The Journal of Physical Chemistry Letters. 13-20. PMID 27935718 DOI: 10.1021/Acs.Jpclett.6B02670  0.528
2016 Rackers JA, Wang Q, Liu C, Piquemal JP, Ren P, Ponder JW. An optimized charge penetration model for use with the AMOEBA force field. Physical Chemistry Chemical Physics : Pccp. PMID 27901142 DOI: 10.1039/C6Cp06017J  0.716
2016 Liu CC, Guo MS, Wu SR, Lin HY, Yang YT, Liu WC, Chow YH, Shieh DB, Wang JR, Chong P. Immunological and biochemical characterizations of Coxsackievirus A6 and A10 viral particles. Antiviral Research. PMID 26899790 DOI: 10.1016/j.antiviral.2016.02.008  0.339
2016 Gao Y, Wu G, Ma F, Liu C, Jiang F, Wang Y, Wang A. Modified seeding method for preparing hierarchical nanocrystalline ZSM-5 catalysts for methanol aromatisation Microporous and Mesoporous Materials. 226: 251-259. DOI: 10.1016/j.micromeso.2015.11.066  0.311
2015 Li RZ, Hou GL, Liu CW, Xu HG, Zhao X, Gao YQ, Zheng WJ. Initial hydration behavior of sodium iodide dimer: photoelectron spectroscopy and ab initio calculations. Physical Chemistry Chemical Physics : Pccp. PMID 26618327 DOI: 10.1039/C5Cp05550D  0.518
2015 Yang L, Liu CW, Shao Q, Zhang J, Gao YQ. From thermodynamics to kinetics: enhanced sampling of rare events. Accounts of Chemical Research. 48: 947-55. PMID 25781363 DOI: 10.1021/Ar500267N  0.621
2015 Zeng Z, Liu CW, Hou GL, Feng G, Xu HG, Gao YQ, Zheng WJ. Photoelectron spectroscopy and ab initio calculations of Li(H₂O)n(-) and Cs(H₂O)n(-) (n = 1-6) clusters. The Journal of Physical Chemistry. A. 119: 2845-56. PMID 25723570 DOI: 10.1021/Jp512177J  0.522
2015 Xiao H, Tang B, Liu C, Gao Y, Yu S, Jiang S. Dynamic precipitation in a Mg-Gd-Y-Zr alloy during hot compression Materials Science and Engineering A. 645: 241-247. DOI: 10.1016/j.msea.2015.08.022  0.339
2015 Liu CW, Gao YQ. Understanding the microsolvation of salts in molecular clusters International Journal of Quantum Chemistry. 115: 541-544. DOI: 10.1002/Qua.24827  0.529
2014 Liu CW, Wang F, Yang L, Li XZ, Zheng WJ, Gao YQ. Stable salt-water cluster structures reflect the delicate competition between ion-water and water-water interactions. The Journal of Physical Chemistry. B. 118: 743-51. PMID 24387307 DOI: 10.1021/Jp408439J  0.534
2014 Liu CW, Hou GL, Zheng WJ, Gao YQ. Adsorption of water molecules on sodium chloride trimer Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1550-1  0.55
2013 Li RZ, Liu CW, Gao YQ, Jiang H, Xu HG, Zheng WJ. Microsolvation of LiI and CsI in water: anion photoelectron spectroscopy and ab initio calculations. Journal of the American Chemical Society. 135: 5190-9. PMID 23432353 DOI: 10.1021/Ja4006942  0.516
2012 Cao Q, Wang XJ, Liu CW, Liu DF, Li LF, Gao YQ, Su XD. Inhibitory mechanism of caspase-6 phosphorylation revealed by crystal structures, molecular dynamics simulations, and biochemical assays. The Journal of Biological Chemistry. 287: 15371-9. PMID 22433863 DOI: 10.1074/Jbc.M112.351213  0.464
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