Brief CV

Education and Degrees

1976 Master of Science, State University of Moldova, Kishinev, Moldova
1984 Doctor of Philosophy, State University of Moldova, Kishinev, Moldova
1993 Habilitation, Institute of Physics, Polish Academy of Sciences, Warsaw, Poland
2013 Professor of Physics, the title granted by the President of Poland

ResearcherID: D-6304-2015 OrcidID: 0000-0001-7021-7916
Google Scholar: Link ResearchGate: Link


Employment

1977-1989 Lecturer, Thai Nguyen University, Thai Nguyen, Vietnam
1993-2002 Adjunct, Institute of Physics, Polish Academy of Sciences, Warsaw, Poland
2002-9.2010 Associate Professor, Institute of Physics, Polish Academy of Sciences, Warsaw, Poland
Since 10.2010 Professor of Institute of Physics, Polish Academy of Sciences, Warsaw, Poland

    2022

  1. Hoang Linh Nguyen, Huynh Quang Linh, Pawel Krupa, Giovanni La Penna, and Mai Suan Li Amyloid β Dodecamer Disrupts the Neuronal Membrane More Strongly than the Mature Fibril: Understanding the Role of Oligomers in Neurotoxicity , J. Phys. Chem. B 2022, 126, 20, 3659–3672. DOI: https://doi.org/10.1021/acs.jpcb.2c01769
  2. Hoang Linh Nguyen, Nguyen Quoc Thai, Mai Suan Li. Determination of Multidirectional Pathways for Ligand Release from the Receptor: A New Approach Based on Differential Evolution , J. Chem. Theory Comput. 2022. DOI: https://doi.org/10.1021/acs.jctc.1c01158
  3. Hung Nguyen, Pham Dang Lan, Daniel A. Nissley, Edward P. O’Brien, and Mai Suan Li. Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability , J. Phys. Chem. B 2022, 126, 15, 2812–2823. DOI: https://doi.org/10.1021/acs.jpcb.2c00708
  4. Hoang Linh Nguyen, Viet Hoang Man, Mai Suan Li, Philippe Derreumaux, Junmei Wang, Phuong H Nguyen. Elastic moduli of normal and cancer cell membranes revealed by molecular dynamics simulations , Phys. Chem. Chem. Phys., 2022, 24, 6225-6237. DOI: https://doi.org/10.1039/D1CP04836H
  5. Nguyen Truong Co, Mai Suan Li, Pawel Krupa. Computational Models for the Study of Protein Aggregation , Computer Simulations of Aggregation of Proteins and Peptides, Methods in Molecular Biology 2340, 51 (2022) DOI: 10.1007/978-1-0716-1546-1_4
  6. Lan Pham Dang, Daniel Allen Nissley, Ian Sitarik, Quyen Vu Van, Yang Jiang, Mai Suan Li, Edward P. O’Brien. Synonymous mutations can alter protein dimerization through localized interface misfolding involving self-entanglements , biorxiv., 2021. Preprint Available.

    7. 2021

  7. Sarah E. Leininger, Judith Rodriguez, Quyen V. Vu, Yang Jiang, Mai Suan Li, Carol Deutsch, and Edward P. O’Brien. Ribosome Elongation Kinetics of Consecutively Charged Residues Are Coupled to Electrostatic Force , Biochemistry 2021, 60, 43, 3223–3235. DOI: https://doi.org/10.1021/acs.biochem.1c00507
  8. Hong An Pham, Duc Toan Truong, and Mai Suan Li. Dependence of Work on the Pulling Speed in Mechanical Ligand Unbinding , Phys Chem B 125, 30, 8325–8330 (2021), DOI: https://doi.org/10.1021/acs.jpcb.1c01818
  9. Quyen V Vu, Yang Jiang, Mai Suan Li, Edward O'Brien. The Driving Force for Co-translational Protein Folding is Weaker In the Ribosome Vestibule due to Greater Water Ordering , Chemical Science 2021. 12, 11851-11857. DOI: https://doi.org/10.1039/D1SC01008E
  10. Adolfo B. Poma*, Tran Thi Minh Thu, Lam Tang Minh Tri, Hoang Linh Nguyen, and Mai Suan Li*. Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations , J. Phys. Chem. B 2021. DOI: https://doi.org/10.1021/acs.jpcb.1c02322
  11. Hung Nguyen, Pham Dang Lan, Daniel A. Nissley, Edward P. O’Brien, and Mai Suan Li*. Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody , J. Phys. Chem. B 2021. DOI: https://doi.org/10.1021/acs.jpcb.1c03639
  12. Viet Hoang Man, Mai Suan Li, Philippe Derreumaux, Junmei Wang, and Phuong H. Nguyen*. Molecular Mechanism of Ultrasound-Induced Structural Defects in Liposomes: A Nonequilibrium Molecular Dynamics Simulation Study , Langmuir 2021, 37, 26, 7945–7954. DOI: https://doi.org/10.1021/acs.langmuir.1c00555. PDF
  13. N.T. Co and M. S. Li. Effect of Surface Roughness on Aggregation of Polypeptide Chains: A Monte Carlo Study , Biomolecules 11(4), 596 (2021). DOI: https://doi.org/10.3390/biom11040596
  14. Martina Banchelli, Roberta Cascella, Cristiano D’Andrea, Giovanni La Penna*, Mai Suan Li, Fabrizio Machetti, Paolo Matteini, and Silvia Pizzanelli. Probing the Structure of Toxic Amyloid-β Oligomers with Electron Spin Resonance and Molecular Modeling , ACS Chem. Neurosci. 2021, 12, 7, 1150–1161. DOI: https://doi.org/10.1021/acschemneuro.0c00714
  15. Mai Suan Li (co-author). Amyloid Oligomers: A Joint Experimental/Computational Perspective on Alzheimer’s Disease, Parkinson’s Disease, Type II Diabetes, and Amyotrophic Lateral Sclerosis , Chem. Rev. 2021. DOI: https://doi.org/10.1021/acs.chemrev.0c01122
  16. Daniela Marasco, Caterina Vicidomini, Pawel Krupa, Federica Cioffi, Pham Dinh Quoc Huy, Mai Suan Li, Daniele Florio, Kerensa Broersen, Maria Francesca De Pandis, and Giovanni N.Roviello. Plant isoquinoline alkaloids as potential neurodrugs: A comparative study of the effects of benzo[c]phenanthridine and berberine based compounds on β-amyloid aggregation, Chemico-Biological Interactions, 334, (2021). LINK

    17. 2020

  17. Hoang Linh Nguyen, Thai Nguyen, Duc Toan Truong, and Mai Suan Li. Remdesivir Strongly Binds to both RNA-dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations, J. Phys. Chem. B 2020, 124, 50, 11337–11348. LINK
  18. Hoang Linh Nguyen, Pham Dang Lan, Nguyen Quoc Thai, Daniel A. Nissley, Edward P. O’Brien, and Mai Suan Li. Does SARS-CoV-2 Bind to Human ACE2 More Strongly Than Does SARS-CoV? J. Phys. Chem. B 2020, 124, 34, 7336–7347. LINK
  19. Hoang Linh Nguyen, Huynh Quang Linh, Paolo Matteini, Giovanni La Penna, and Mai Suan Li. Emergence of Barrel Motif in Amyloid-β Trimer: A Computational Study,J. Phys. Chem. B 2020, 124, 47, 10617–10631. LINK
  20. Man Viet Hoang, Mai Suan Li, Philippe Derreumaux, Junmei Wang, Toan T. Nguyen, S. Nangia, and Phuong H. Nguyen. Molecular mechanism of ultrasound interaction with a blood brain barrier model, J. Chem. Phys. 153, 045104 (2020). LINK
  21. Subramanian Boopathi, Pham Dinh Quoc Huy, Wendy Gonzalez, Panagiotis E. Theodorakis, Mai Suan Li. Zinc binding promotes greater hydrophobicity in Alzheimer's Aβ42 peptide than copper binding: Molecular dynamics and solvation thermodynamics studies, Proteins: Structure, Function, and Bioinformatics (2020). PDF
  22. Mai Suan Li (co-author). Nanoscopic insights into the surface conformation of neurotoxic amyloid β oligomers,RSC Advances, 10(37), pp.21907-21913. PDF
  23. Nguyen Quoc Thai, Panagiotis E. Theodorakis, and Mai Suan Li. Fast Estimation of the Blood–Brain Barrier Permeability by Pulling a Ligand through a Lipid Membrane,Journal of Chemical Information and Modeling (2020). PDF
  24. Kiet Ho, Duc Toan Truong, and Mai Suan Li. How Good is Jarzynski’s Equality for Computer-Aided Drug Design? ,The Journal of Physical Chemistry B (2020). PDF
  25. Dinh Quoc Huy Pham, Pawel Krupa, Hoang Linh Nguyen, Giovanni La Penna, and Mai Suan Li. Computational Model to Unravel the Function of Amyloid‐β Peptides in Contact with a Phospholipid Membrane, J. Phys. Chem. B. PDF
  26. Daniel A. Nissley, Quyen V. Vu, Fabio Trovato, Nabeel Ahmed, Yang Jiang, Mai Suan Li, and Edward P. O’Brien. Electrostatic Interactions Govern Extreme Nascent Protein Ejection Times from Ribosomes and Can Delay Ribosome Recycling, J. Am. Chem. Soc. 142, 13, 6103-6110 (2020).PDF
  27. Nguyen Truong Co, Pham Dang Lan, Pham Dinh Quoc Huy, and Mai Suan Li. Heat-induced degradation of fibrils: Exponential vs logistic kinetics, J. Chem. Phys. 152, 115101 (2020).PDF
  28. Miroslav Gancar, Kiet Ho, Sk. Abdul Mohid, Nguyen Quoc Thai, Zuzana Bednarikova, H. Linh Nguyen, Anirban Bhunia, Eugenie Nepovimova, Mai Suan Li, and Zuzana Gazova. 7-Methoxytacrine and 2-Aminobenzothiazole Heterodimers: Structure–Mechanism Relationship of Amyloid Inhibitors Based on Rational Design, ACS Chem. Neurosci 11, 5, 715-729 (2020). PDF

    29. 2019

  29. Tran Thi Minh Thu, Shu-Hsiang Huang, Ly Anh Tu, Shang-Ting Fang, Mai Suan Li, Yi-Cheng Chen. G37V mutation of Aβ42 induces a nontoxic ellipse-like aggregate: An in vitro and in silico study, Neurochemistry International 129, 104512 (2019).PDF
  30. Hoang Linh Nguyen, Pawel Krupa, Nguyen Minh Hai, Huynh Quang Linh, Mai Suan Li. Structure and Physicochemical Properties of the Aβ42 Tetramer: Multiscale Molecular Dynamics Simulations, J. Phys. Chem. B 123, 34, 7253-7269 (2019).PDF
  31. Pawel Krupa , Pham Dinh Quoc Huy, and Mai Suan Li. Properties of monomeric Aβ42 probed by different sampling methods and force fields: Role of energy components ,J. Chem. Phys. 151, 055101 (2019). PDF
  32. Tran Thi Minh Thu, Nguyen Truong Co, Ly Anh Tu and Mai Suan Li. Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state , J. Chem. Phys. 150, 225101 (2019). PDF
  33. Viet Hoang Man, Mai Suan Li, Junmei Wang, Philippe Derreumaux and Phuong H. Nguyen. Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level , J. Chem. Phys. 150, 215101 (2019). PDF
  34. Hoang Linh Nguyen, Pham Hong An, Nguyen Quoc Thai, Huynh Quang Linh and Mai Suan Li. Erythromycin, Cethromycin and Solithromycin display similar binding affinities to the E. coli's ribosome: A molecular simulation study, Journal of Molecular Graphics and Modelling 91 (2019) 80-90. PDF
  35. Viet Hoang Man, Mai Suan Li, Junmei Wang, Philippe Derreumaux and Phuong H. Nguyen. Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion, J. Chem. Phys. 151, 024103 (2019). PDF
  36. Giovanni La Penna and Mai Suan Li. Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways, Phys Chem Chem Phys 21, 8774-8784 (2019). PDF
  37. Viet Hoang Man, Phan Minh Truong, Mai Suan Li, Junmei Wang, Nguyen-Thi Van-Oanh, Philippe Derreumaux , and Phuong H. Nguyen. Molecular Mechanism of the Cell Membrane Pore Formation Induced by Bubble Stable Cavitation, J Phys Chem B 123, 71−78 (2019). PDF
  38. Adolfo B. Poma, Horacio V. Guzman, Mai Suan Li and Panagiotis E. Theodorakis. Mechanical and thermodynamic properties of Aβ42, Aβ40, and α-synuclein fibrils: a coarse-grained method to complement experimental studies , Beilstein Journal of Nanotechnology 10, 500–513 (2019). PDF

    39. 2018

  39. A. B.Poma, Mai Suan Li, and P. E. Theodorakis. Generalization of the elastic network model for the study of large conformational changes in biomolecules , Phys Chem Chem Phys 20, 17020-17028 (2018). PDF
  40. Pham Dang Lan, Maksim Kouza, Andrzej Kloczkowski, and Mai Suan Li. A topological order parameter for describing folding free energy landscapes of proteins , The Journal of Chemical Physics 149, 175101 (2018). PDF
  41. Huy Dinh Quoc Pham, Nguyen Quoc Thai, Zuzana Bednarikova, Huynh Quang Linh, Zuzana Gazova and Mai Suan Li. Bexarotene cannot reduce amyloid beta plaques through inhibition of production of amyloid beta peptides: in silico and in vitro study , Physical Chemistry Chemical Physics, 2018, 20, 24329. PDF
  42. Dinh Quoc Huy Pham, Mai Suan Li, and Giovanni La Penna . Copper Binding Induces Polymorphism in Amyloid-β Peptide: Results of Computational Models , Journal of Physical Chemistry B, 122 (29), 7243–7252 (2018). PDF
  43. Nguyen Quoc Thai, Zuzana Bednarikova, Miroslav Gancar, Huynh Quang Linh, Chin-Kun Hu, Mai Suan Li, and Zuzana Gazova. Compound CID 9998128 Is a Potential Multitarget Drug for Alzheimer’s Disease , ACS Chemical Neuroscience. PDF
  44. Maksim Kouza, Nguyen Truong Co, Mai Suan Li, Sebastian Kmiecik, Andrzej Kolinski, Andrzej Kloczkowski, and Irina Alexandra Buhimschi. Kinetics and mechanical stability of the fibril state control fibril formation time of polypeptide chains: A computational study , The Journal of Chemical Physics 148, 215106 (2018). PDF
  45. Hoang Linh Nguyen, Dang Lan Pham, Edward P. O’Brien & Mai Suan Li. Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins , Scientific Reports, volume 8, Article number: 6460. PDF
  46. Truong Duc Toan and Mai Suan Li. Probing the binding affinity by Jarzynski’s non-equilibrium free energy and unbinding times , J. Phys. Chem. B, appeared online, DOI 10.1021/acs.jpcb.8b02137 (2018). PDF
  47. G. La Penna and Mai Suan Li. Towards High‐Throughput Modelling of Copper Reactivity Induced by Structural Disorder in Amyloid Peptides , Chemistry: A European Journal; 24, 1-13 (2018). PDF
  48. Michał Wojciechowski, Bartosz Różycki, Pham Dinh Quoc Huy, Mai Suan Li, Edward A. Bayer & Marek Cieplak. Dual binding in cohesin-dockerin complexes: the energy landscape and the role of short, terminal segments of the dockerin module , Scientific Reports 8:5051 (2018), PDF
  49. Viet Hoang Man, Mai Suan Li, Philippe Derreumaux, and Phuong H. Nguyen. Rayleigh-Plesset equation of the bubble stable cavitation in water: A nonequilibrium all-atom molecular dynamics simulation study , J. Chem. Phys. 148(9), 09450 (2018), PDF
  50. Nguyen Quoc Thai, Ngan Quy Nguyen, Chuong Nguyen, Truong Quy Nguyen, Kiet Ho, Trung Tin Nguyen, and Mai Suan Li. Screening potential inhibitors for cancer target LSD1 from natural products by steered molecular dynamics , Molecular Simulation 44, 335-342 (2018),
    DOI: 10.1080/08927022.2017.1380802 PDF

    51. 2017

  51. Mai Suan Li. Ligand migration and steered molecular dynamics in drug discovery: Comment on Ligand diffusion in proteins via enhanced sampling in molecular dynamics by Jakub Rydzewski and Wieslaw Nowak , Physics of Life Reviews 22-23, 79-81 (2017),
    DOI: http://dx.doi.org/10.1016/j.plrev.2017.08.006, PDF
  52. Thai Nguyen Quoc, Nguyen Hoang Linh Huynh Quang Linh, and Mai Suan Li. Protocol for fast screening of multi-target drug candidates: Application to Alzheimer's disease , Journal of Molecular Graphics and Modelling 77, 121-129 (2017),
    DOI: 10.1016/j.jmgm.2017.08.002, PDF
  53. Pham Dinh Quoc Huy, Nguyen Quoc Thai, Zuzana Bednarikova, Le Huu Phuc, Huynh Quang Linh, Zuzana Gazova, and Mai Suan Li. Bexarotene does not clear amyloid beta plaques but delays fibril growth: Molecular mechanisms , ACS Chem Neuroscience 8 (9) 1960-1969 (2017).
    DOI: 10.1021/acschemneuro.7b00107 PDF
  54. Nguyen Hoang Linh, Tran Thi Minh Thu, Ly Anh Tu, Chin-Kun Hu, and Mai Suan Li. Impact of Mutations at C-Terminus on Structures and Dynamics of Ab40 and Ab42: A Molecular Simulation Study , J. Phys. Chem B 121, 4341-4354 (2017). PDF
  55. Maksim Kouza, Pham Dang Lan, A. M. Gabovich, A. Kolinski, and Mai Suan Li. Switch from thermal to force-driven pathways of protein refolding , J. Chem. Phys. 146, 135101 (2017). PDF

    56. 2016

  56. Quan Van Vuong, Pham Dinh Quoc Huy, Giovanni La Penna, Peter Faller, and Mai Suan Li. Impact of Cu(II) binding on Structures and Dynamics of Ab42 Monomer and Dimer: Molecular Dynamics Study , ACS Chem. Neurosci., 2016, 7 (10), pp 1348–1363. PDF
  57. Nguyen Quoc Thai, Ning-Hsuan Tseng, Mui Thi Vu, Tin Trung Nguyen, Huynh Quang Linh, Chin-Kun Hu, Yun-Ru Chen, and Mai Suan Li. Discovery of DNA dyes Hoechst 34580 and 33342 as Good Candidates for Inhibiting Amyloid Beta Formation: In silico and in vitro Study , J. Computer-Aided Mol Design (2016)
    DOI:10.1007/s10822-016-9932-1. PDF
  58. Nguyen Hoang Linh, Tran Thi Minh Thu, Phan Minh Truong, Pham Dang Lan, Man Hoang Viet, Phuong H. Nguyen, T. Ly Anh, Y-C. Chen, and Mai Suan Li. Ab41 Aggregates More Like Ab40 Than Like Ab42: In silico and in vitro Study , J. Phys. Chem B 120 (30), 7371-7379 (2016). PDF
  59. Yu-Jen Chang, Nguyen Hoang Linh, Hui-Ming Yu, Mai Suan Li, and Yun-Ru Chen. Alzheimer's Amyloid-beta Sequesters Caspase-3 via its C-terminal Tail , ACS Chemical Neuroscience 7 (8), 1097-1106 (2016). PDF
  60. Tin Trung Nguyen, Duy Phuoc Tran, Huy Dinh Quoc Pham, Zung Hoang, Paolo Carloni, Phuc Van Pham, Chuong Nguyen, and Mai Suan Li. Ligand binding to anti-cancer target CD44 investigated by molecular simulations , Journal of Molecular Modeling 22 (7), Article Number: 165 (2016). PDF
  61. Z. Bednarikova, PDQ Huy, M.M. Mocanu, D. Fedunova, M.S. Li, and Z. Gazova. Fullerenol C-60(OH)(16) prevents amyloid fibrillization of A beta(40) - in vitro and in silico approach , Phys Chem Chem Phys 18 (28), 18855-18867 (2016). PDF
  62. Son Tung Ngo, Shang-Ting Fang, Shu-Hsiang Huang, Chao-Liang Chou, Pham Dinh Quoc Huy, Mai Suan Li, and Yi-Cheng Chen. Anti-arrhythmic medication Propafenone is potential drug for Alzheimer's disease by inhibiting aggregation of Abeta: in silico and in vitro studies , Journal of Chem Inf Model. 56 (7), 1344-1356 (2016). DOI: 10.1021/acs.jcim.6b00029. PDF
  63. M.H. Viet, N.T.V. Oanh, Philippe Derreumaux, Mai Suan Li, Christopher Roland,Celeste Sagui and Phuong H. Nguyen. Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of virus , Phys. Chem. Chem. Phys. 18, 11951-11958 (2016). PDF

    64. 2015

  64. Quan Van Vuong, Tin Trung Nguyen, and Mai Suan Li. A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics , J. Chem. Info. Model. 55, 2731-2738 (2015). PDF
  65. Man Hoang Viet, Philippe Derreumaux, Mai Suan Li, Christopher Roland,Celeste Sagui and Phuong H. Nguyen. Picosecond dissociation of amyloid fibrils with infrared laser: a nonequilibrium simulation study , J. Chem. Phys. 143, 155101 (2015). PDF
  66. Man Hoang Viet, Phan Minh Truong, Philippe Derreumaux, Mai Suan Li, Christopher Roland,Celeste Sagui and Phuong H. Nguyen. Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study , Phys. Chem. Chem. Phys. 17, 27275 (2015). PDF
  67. Minh D. Pham, Ya-Ping Lin, Quan Van Vuong, Penumaka Nagababu, Brian T.-A. Chang, Kok Yaoh Ng, Chein-Hung Chen, Chau-Chung Han, Chung-Hsuan Chen, Mai Suan Li, Steve S.-F. Yu, Sunney I. Chan . Inactivation of the particulate methane monooxygenase (pMMO) in Methylo- coccus capsulatus (Bath) by acetylene , BBA - Proteins and Proteomics 1854, 1842-1852 (2015). PDF
  68. J. Nasica-Labouze , O. Berthoumieu, P. Nguyen, F. Sterpone, N-V. Buchete, S. Cote, A. De Simone, A. Doig, P. Faller, A. Garcia, A. Laio, Mai Suan Li, S. Melchionna, N. Mousseau, Y. Mu, A. Paravastu, S. Pasquali, D. Rosenman, B. Strodel, B. Tarus, J. Viles, T. Zhang, C. Wang, and P. Derreumaux. Amyloid beta-protein and Alzheimer's disease: when computer simulations complement experimental studies , Chemical Reviews 115, 3518-3563 (2015),
    DOI: 10.1021/cr500638n. PDF
  69. M. Kouza, N.T. Co, P.H. Nguyen, A. Kolinski, and Mai Suan Li. Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models , J. Chem. Phys. 142, 145104, 2015 (
    DOI:10.1063/1.4917073). PDF
  70. M.H. Viet, K. Siposova, Z. Bednarikova, A. Antosova, T.T. Nguyen, Z. Gazova, and Mai Suan Li. In silico and in vitro study of binding affinity of tripeptides to amyloid beta fibrils: Implications for Alzheimer's disease , J. Phys. Chem. B 119, 5145 (2015). PDF
  71. Quan Van Vuong, Zuzana Bednarikova, Andrea Antosova, Pham Dinh Quoc Huy, Katarina Siposova, Mai Suan Li, and Zuzana Gazova. Inhibition of Insulin Amyloid Fibrillization by Glyco-Acridines: In vitro and in silico Study , MedChemComm 6, 810 (2015),
    DOI:10.1039/C5MD00004A. PDF
  72. Son Tung Ngo, Binh Khanh Mai, Dinh Minh Hiep, and Mai Suan Li. Estimation of the binding free energy of AC1NX476 to HIV-1 protease wild-type and mutations using free energy perturbation method , Chem. Biol. Drug Design 86, 546-558 (2015). PDF

    73. 2014

  73. Pham Dinh Quoc Huy, and Mai Suan Li. Binding of fullerenes to amyloid beta fibrils: Size matters , Phys. Chem. Chem. Phys 16, 20030-20040 (2014). PDF
  74. Phan Minh Truong, Man Hoang Viet, Phuong H. Nguyen, C. K. Hu, and Mai Suan Li. Effect of Taiwan Mutation (D7H) on Structures of Amyloid Beta Peptides: Replica Exchange Molecular Dynamics Study , J. Phys. Chem. B 118, 8972-8981 (2014). PDF
  75. Man Hoang Viet, Phuong H. Nguyen, P. Derreumaux, and Mai Suan Li. Effect of the English familial disease mutation (H6R) on the monomers and dimers of Abeta and Abeta42 , ACS Chem Neurosci. 5, 646-657 (2014). PDF
  76. Arthitaya Meeprasert, Thanyada Rungrotmongkol, Mai Suan Li, Supot Hannongbua. Exploring the potent inhibitors against NS3/4A protease of hepatitis C virus using steered molecular dynamics technique , Current Pharmaceutical Design 20 (Nr 21), 3465 (2014). PDF
  77. P.h. Nguyen, Mai Suan Li, and P. Derreumaux. Amyloid oligomer structure characterization from simulations: A general method , J. Chem. Phys. 140, 094105 (2014). PDF
  78. Truc Trang Nguyen, M.H. Viet,and Mai Suan Li. Effects of water models on binding affinity: Evidences from all-atom simulation of binding of Tamiflu to A/H5N1 neuraminidase , The Scientific World Journal 2014, paper A536084 (2014). PDF

    79. 2013

  79. M.H. Viet, P.H. Nguyen, S.T. Ngo, Mai Suan Li, and P. Derreumaux, Effect of the Tottori familial disease mutation (D7N) on the monomers and dimers of Ab40 and Ab42 , ACS Neuroscience 4, 1446-1457 (2013). PDF
  80. M. H. Viet, C-Y. Chen, C-K. Hu, Y-R. Chen, and Mai Suan Li, Discovery of Dihydrochalcone as potential lead for Alzheimer's disease: in silico and in vitro study , Plos One 8(11), e79151 (2013). PDF
  81. M. Kouza, C-K. Hu, Mai Suan Li, and A. Kolinski, A structure-based model fails to probe the mechanical unfolding pathways of the titin I27 domain , J. Chem. Phys. 139, 065103 (2013). PDF
  82. H. -L. Chiang, S. T. Ngo, C. -J. Chen, C.-K. Hu, M. S. Li, Oligomerization of peptides LVEALYL and RGFFYT and their binding affinity to insulin , Plos One, 8, 65358 (2013). PDF
  83. Nguyen Truong Co, Chin-Kun Hu, and Mai Suan Li, Dual effect of crowders on fibrillation kinetics of polypeptide chains revealed by lattice models, J. Chem. Phys. 138, 185101 (2013). PDF
  84. V.Q. Vuong, K. Siposova,T.T. Nguyen, A. Antosova, L. Balogova, L. Drajna,J. Imrich, M. S. Li, and Z. Gazova, Binding of glyco-acridine derivatives to lysozyme leads to inhibition of amyloid fibrillization, Biomacromolecules 14 (4), 1035-1043 (2013). PDF
  85. Son Tung Ngo and M. S. Li, Top-Leads from natural products for treatment of Alzheimer's disease: Docking and molecular dynamics study, Molecular Simulation 39, 279-291 (2013) . PDF
  86. P.D.Q. Huy, Y-C. Yu, Son Tung Ngo, Tran Van Thao, C-P Chen, M. S. Li, and Y-C Chen, In silico and in vitro characterization of anti-amyloidogenic activity of vitamin K3 analogues for Alzheimer's disease, BBA-General Subjects 1380, 2960 (2013). PDF

    87. 2012

  87. Nguyen Truong Co and M. S. Li, New method for determining size of critical nucleus of fibril formation of polypeptide chains, J. Chem. Phys. 137, 095101 (2012) . PDF
  88. Son Tung Ngo and M. S. Li, Curcumin binds to Ab40 peptides and fibrils stronger than ibuprofen and naproxen, J.Phys. Chem. B 116, 10165 (2012) . PDF
  89. M. H. Viet and M. S. Li, Amyloid peptide Ab40 inhibits aggregation of Ab42: evidence from molecular dynamics simulations, J. Chem. Phys. 136, 245105 (2012) . PDF
  90. M. S. Li and B. K. Mai, Steered molecular dynamics - a promising tool for drug design, Current Bioinformatics 7, 342 (2012) . PDF

    91. 2011

  91. M. C. Wu, M. S. Li, W. J. Ma, M. Kouza, and C. K. Hu, Universal geometrical factor of protein conformations as a consequence of energy minimization, Europhys. Lett. 96, 68005 (2011) . PDF
  92. R. K. Mishra, G. Mishra, M. S. Li and S. Kumar, Effect of shear force on the separation of double stranded DNA, Phys. Rev. E 84, 032903 (2011) . PDF
  93. P. K. Ghosh, M. S. Li, and B. C. Bag, Periodic force induced stabilization or destabilization of the denaturated state of a protein , J. Chem. Phys. 135, 114101 (2011) . PDF
  94. Truc Trang Nguyen, Binh Khanh Mai, and M. S. Li, Study of Tamiflu sensitivity to variants of A/H5N1 virus using different force fields, J. Chem. Info. Model. 51, 2266 (2011) . PDF
  95. G. Mishra, D. Giri, M. S. Li and S. Kumar, Role of loop entropy in the force induced melting of DNA hairpin, J. Chem. Phys. 135, 035102 (2011) . PDF
  96. Binh Khanh Mai and Mai Suan Li, Neuraminidase inhibitor R-125489 -- a promising drug for treating influenza virus: Steered molecular dynamics approach, Biochemical and Biophysical Research Communications 410, 688 (2011) . PDF
  97. Man Hoang Viet, Son Tung Ngo, Nguyen Sy Lam , and Mai Suan Li, Inhibition of aggregation of amyloid peptides by beta-sheet breaker peptides and their binding affinity, J. Phys. Chem. B 115, 7433 (2011) . PDF
  98. Phuong Hoang Nguyen, Philippe Derreumaux, and Mai Suan Li, Effects of all-atom force fields on amyloid oligomerization: Replica exchange molecular dynamics simulations of the Ab16-22 dimer and trimer, Phys. Chem. Chem. Phys. 13, 9778 (2011). PDF

    99. 2010

  99. Binh Khanh Mai, Man Hoang Viet, and Mai Suan Li, Top-leads for swine influenza A/H1N1 virus revealed by steered molecular dynamics approach, J. Chem. Inf. Model. 50,2236 (2010). PDF
  100. Mai Suan Li, N.T. Co, G. Reddy, C-K Hu and D. Thirumalai, Factors governing fibrillogenesis of polypeptide chains revealed by lattice models, Phys. Rev. Lett. 105, 218101 (2010). PDF
  101. Zh. S. Gevorkian, Mai Suan Li, and C-K Hu, Sample to sample fluctuations in heterogeneous DNA, Journal of Polymer Science Part B 48, 2432 (2010). PDF
  102. H.-L. Chen, Jack C.-C. Hsu, Man Hoang Viet, Mai Suan Li, Chin-Kun Hu, Chia-Hsun Liu, Frederick Y. Luh, Silvia Si-Wei Chen, Evan S.-H. Chang, Andrew H.-J. Wang, Min-Feng Hsu, Wunshain Fann, Rita P.-Y. Chen, Studying the fast folding kinetics of an antifreeze protein RD1 using a photolabile caging strategy and time-resolved photoacoustic calorimetry on a nanosecond time scale, Proteins: Structures, Functions, and Bioinformatics 78, 2973 (2010). PDF
  103. Bidhan Chandra Bag, Chin-Kun Hu, and Mai Suan Li, Colored noise, folding rates and departure from Kramers' behavior, Phys. Chem. Chem. Phys. 12, 11753 (2010). PDF
  104. G. Arad-Haase, S.G. Chuartzman, S. Dagan, R. Nevo, M. Kouza, B.K. Mai, H.T. Nguyen, Mai Suan Li, and Z. Reich, Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulations, Biophys. J 99, 238 (2010). PDF
  105. H.B. Nam, M. Kouza, H. Zung, and Mai Suan Li, Relationship between population of the fibril-prone conformation in the monomeric state and oligomer formation times of peptides: Insights from all-atom simulations, J. Chem. Phys. 132, 165104 (2010). PDF
  106. S. Kumar, and Mai Suan Li, Biomolecules under mechanical force, Physics Reports 486, 1 (2010)(This review is among top 10 most downloaded). PDF

    107. Before 2010

  107. M. Kouza, C.K. Hu, H. Zung and Mai Suan Li, Protein mechanical unfolding: importance of non-native interactions, J. Chem. Phys. 131, 215103 (2009). PDF
  108. A.M. Gabovich, and Mai Suan Li, Mechanical stability of proteins, J. Chem Phys. 131, 024121 (2009). PDF
  109. Mai Suan Li, and M. Kouza, Dependence of protein mechanical unfolding pathways on pulling speeds, J. Chem Phys. 130, 145102 (2009). PDF
  110. Huey-Jen Fang, Yong-Zhong Chen, Mai Suan Li, Ming-Chya Wu, Chun-Ling Chang, Chung-ke Chang, Yen-lan Hsu, Tai-huang Huang, Hueih-Min Chen, Tian-Yow Tsong, and Chin-Kun Hu, Thermostability of the N-terminal RNA-binding domain of the SARS-CoV nucleocapsid protein: Experimental study and numerical simulations, Biophys. J. 96, 1892 (2009). PDF
  111. Mai Suan Li, D. K. Klimov, J.E. Straub, and D. Thirumalai, Probing the mechanisms of fibril formation using lattice models, J. Chem. Phys. 129, 175101 (2008). PDF
  112. Mai Suan Li, A.M. Gabovich, and A.I. Voitenko, New method for deciphering free energy landscape of three-state proteins, J. Chem. Phys. 129, 105102 (2008). PDF
  113. Maksim Kouza, Chin-Kun Hu, and Mai Suan Li, New force replica exchange method and protein folding pathways probed by force-clamp technique, J. Chem. Phys 128, 045103 (2008). PDF
  114. Mai Suan Li, Secondary structure, mechanical stability and location of transition state of proteins, Biophys J. 93, 2644 (2007). ps
  115. P. H. Nguyen, Mai Suan Li, G. Stock, J.E. Straub, and D. Thirumalai, Monomer adds to preformed structured oligomers of Abeta-peptides by a two-stage dock-lock mechanism, Proc Natl Acad Sci USA 104, 111 (2007). PDF
  116. Mai Suan Li, Maksim Kouza, Chin-Kun Hu, Refolding upon force quench and pathways of mechanical and thermal unfolding of ubiquitin, Biophysical J. 92, 547 (2007). PDF
  117. M. S. Li, C.-K. Hu, D. K. Klimov, and D. Thirumalai, Multiple step wise refolding of immunoglobulin domain I27 upon force quench depends on initial conditions, Proc Natl Acad Sci USA 103, 93 (2006). PDF
  118. M. Kouza, M. S. Li, E. P. O'Brien Jr., C.-K. Hu and D. Thirumalai. Effect of finite size on cooperativity and rates of protein folding, J. Phys. Chem. A 110, 671 (2006). PDF
  119. M. Kouza, C.-F. Chang, S. Hayryan, T.-H. Yu, M. S. Li, T.-H. Huang, and C.-K. Hu. Folding of the protein domain hbSBD, Biophysical J. 89, 3353 (2005). PDF
  120. P. H. Nguyen, G. Stock, E. Mittag, C.K. Hu, and M. S. Li, Free energy landscape and folding mechanism of beta-hairpin in explicit water: a replica exchange molecular dynamics study, Proteins: Structures, Functions, and Bioinformatics 61, 795 (2005). PDF
  121. M. S. Li, D. K. Klimov, and D. Thirumalai, Finite size effects on calorimetric cooperativity of two-state proteins, Physica A 350, 38 (2005). PDF
  122. M. S. Li, D. K. Klimov, and D. Thirumalai, Finite size effects on thermal denaturation of globular proteins, Phys. Rev. Lett. 93, 268107 (2004). PDF
  123. M. S. Li, D. K. Klimov, and D. Thirumalai, Thermal denaturation and folding rates of single domain proteins: size matters, Polymer 45, 573 (2004). PDF
  124. M. S. Li, D. K. Klimov, and D. Thirumalai, Dependence of folding rates on protein length, J. Phys. Chem. B 106, 8302 (2002). PDF
  125. M. S. Li and M. Cieplak, Simple models of proteins with repulsive non-native contacts, Eur. Phys. J. B 14, 787 (2000). PDF
  126. M. Cieplak, T. X. Hoang, and M. S. Li, Scaling of folding properties in simple models of proteins, Phys. Rev. Lett. 83, 1684 (1999). PDF
  127. M. S. Li and M. Cieplak, Folding in two-dimensional off-lattice models of proteins, Phys. Rev. E 59, 970 (1999). PDF
  128. M. S. Li and M. Cieplak, De1ineation of the native basin in continuum models of proteins, J. Phys. A 32, 5577 (1999). PDF

    129. Statistical and Condensed Matter Physics

  129. Ekino, T., Gabovich, A.M., Li, M.S., Szymczak, H. and Voitenko, A.I., Break-junction tunneling spectra of Bi2212 superconducting ceramics: Influence of inhomogeneous d-wave-Cooper-pairing and charge-density-wave order parameters , Low Temperature Physics, 46(4), pp.400-413, 2020. PDF
  130. Gabovich, A.M., Li, M.S., Szymczak, H. and Voitenko, A.I., Electric dipole image forces in three-layer systems: The classical electrostatic model , The Journal of Chemical Physics, 152(9), p.094705,2020. PDF
  131. Gabovich, A.M., Li, M.S., Szymczak, H. and Voitenko, A.I., Non-Coulombic behavior of electrostatic charge-charge interaction in three-layer heterostructures , Journal of Electrostatics, 102, p.103377, (2019). PDF
  132. T. Ekino, A.M. Gabovich, Mai Suan Li, H. Szymczak and A. I. Voitenko, Quasiparticle conductance-voltage characteristics for break junctions involving d-wave superconductors: charge-density-wave effects , J. Phys. Cond. Matter 29 (50), Article Number: 505602 (2017). PDF
  133. T. Ekino, A.M. Gabovich, Mai Suan Li, H. Szymczak and A. I. Voitenko, Influence of the spatially inhomogeneous gap distribution on the quasiparticle current in c-axis junctions involving d-wave superconductors with charge density waves , J. Phys. Cond. Matter 28 (44), Article Number: 445701 (2016). PDF
  134. A.M. Gabovich, A.I. Voitenko, Mai Suan Li, and H. Szymczak, Quasiparticle current along the c axis in junctions involving d-wave superconductors partially gapped by charge density waves , Phys. Rev. B 92, 054512 (2015). PDF
  135. A.M. Gabovich, A.I. Voitenko, Mai Suan Li, and H. Szymczak, Stationary Josephson current as a tool to detect charge density waves in high-Tc oxides , Physica C 516, 62-73 (2015). PDF
  136. A.M. Gabovich, Mai Suan Li, H. Szymczak, and A.I. Voitenko, Stationary Josephson current in junctions involving d-wave superconductors with charge density waves: the temperature dependence and deviations from the law of corresponding states , European Phys J B 87, 115 (2014). PDF
  137. A.M. Gabovich, Mai Suan Li, H. Szymczak, and A.I. Voitenko, Orientation percularities of dc Josephson tunneling between d-wave superconductors with charge density wave , Phys. Rev. B 87, 104503 (2013). PDF
  138. A.M. Gabovich, Mai Suan Li, H. Szymczak, and A.I. Voitenko, Image forces for a point-like dipole near a plane metal surface: An account of the spatial dispersion of dielectric permittivity , Surface Science 606, 510 (2012). PDF
  139. T. Ekino, A.M. Gabovich, Mai Suan Li, M. Pekala, H. Szymczak, and A.I. Voitenko, d-Wave superconductivity and s-wave charge density waves: coexistence between order parameters of different origin and symmetry , Symmetry 3, 699 (2011). PDF
  140. T. Ekino, A.M. Gabovich, Mai Suan Li, M. Pekala, H. Szymczak, and A.I. Voitenko, The phase diagram for coexisting d-wave superconductivity and charge-density waves: cuprates and beyond, J. Phys. Condens. Matter 23, 385701 (2011). PDF
  141. T. Ekino, A.M. Gabovich, Mai Suan Li, M. Pekala, H. Szymczak, and A.I. Voitenko, Competition of superconductivity and charge density waves in cuprates: Recent evidence and interpretation, Advances in Condensed Matter Physics, Vol. 2010 (2010), Article ID 681070. ps
  142. T. Ekino, A.M. Gabovich, Mai Suan Li, M. Pekala, H. Szymczak, and A.I. Voitenko, Temperature-dependent pseudogap-like features in tunnel spectra of high_Tc cuprates as a manifestation of charge-density waves, J. Phys.: Cond. Matter 20, 425218 (2008). ps
  143. T. Ekino, A.M. Gabovich, Mai Suan Li, M. Pekala, H. Szymczak, and A.I. Voitenko, Tunnel spectra of junctions involving BSCCO and other cuprates: Superconducting and charge-density-wave gapping, Physica C 468, 1145 (2008). ps
  144. T. Ekino, A.M. Gabovich, Mai Suan Li, M. Pekala, H. Szymczak, and A.I. Voitenko, Analysis of the pseudogap-related structure in tunneling spectra of superconducting Bi2Sr2CaCu2O, Phys. Rev. B 76, 180503R (2007). ps
  145. Z. R. Struzik, A. Glatz, and Mai Suan Li, 1/f Noise in one-dimensional charge density wave system, Europhys. Lett. 66, 385 (2004). PDF
  146. A. M. Gabovich, Mai Suan Li and A. I. Voitenko, New method of the spin-polarization detection in tunnel junctions ferromagnet/insulator/charge-density-wave metal, Pis'ma v ZhETP 80, 55 (2004). PDF
  147. M. S. Li and T. Nattermann, Flux lattice melting in two-dimensional disordered superconductors, Phys. Rev. B 67, 184520 (2003). PDF
  148. M. S. Li, Paramagnetic Meissner effect and related dynamical phenomena, Physics Reports. 376, 133-223 (2003). PDF
  149. M. S. Li, H. Zung and D. Dominguez, Nonlinear AC resistivity in s-wave and d-wave disordered granular superconductors, Phys. Rev. Lett. 88, 257004 (2002). PDF
  150. M. S. Li, Microwave absorption in s- and d-wave disordered superconductors, Phys. Rev. B 64, 144501 (2001). PDF
  151. A. Glatz, S. Kumar and M. S. Li, Collective dynamics of one-dimensional charge density waves, Phys. Rev. B 64, 184301 (2001). PDF
  152. M. S. Li, P. Nordblad and H. Kawamura, Aging effect in ceramic superconductors, Phys. Rev. Lett. 86, 1339 (2001). PDF
  153. H. Kawamura and M. S. Li, Nature of the ordering of the three-dimensional XY spin glasses, Phys. Rev. Lett. 87, 187204 (2001). PDF
  154. M. S. Li and D. Dominguez, AC resistivity of d-wave ceramic superconductors, Phys. Rev. B 62, 14554 (2000). PDF
  155. M. S. Li, Second harmonics and compensation effect in high-Tc ceramic superconductors, Phys. Rev. B 60, 118 (1999). PDF
  156. M. S. Li, Surface growth with spatially correlated noise, Phys. Rev. E 55, 1178 (1997). PDF
  157. H. Kawamura and M. S. Li, An equilibrium phase with broken time-reversal symmetry in ceramic high-Tc superconductors, Phys. Rev. Lett. 78, 1556 (1997). PDF
  158. H. Kawamura and M. S. Li, Chiral glass: a new equilibrium phase of ceramic high-T_c superconductors, J. Phys. Soc. Jpn 66, 2110 (1997). PDF
  159. M. S. Li, T. Nattermann, H. Rieger and M. Schwartz, Vortex lines in three-dimensional XY model with positional disorder, Phys. Rev. B 54, 16024 (1996). PDF
  160. H. Kawamura and M. S. Li, Monte Carlo studies of the ordering of ceramic superconductors - chiral glass, orbital glass and nonlinear susceptibility, Phys. Rev. B 54, 619 (1996). PDF
  161. T. Nattermann, S. Scheidl, S. E. Korshunov and M. S. Li, Absence of reentrance in the two-dimensional XY-model with random phase shift , J. Physique I 5, 565 (1995). PDF
  162. M. S. Li, and M. Cieplak, Renormalization group study of the coupled XY-Ising models, Phys.Rev.B 50, 955 (1994). PDF
  163. M. Cieplak, M. S. Li, and J. R. Banavar, Universality and chaos in XY spin glasses, Phys.Rev.B 47, 5022 (1993). PDF
  164. M. Cieplak, J. R. Banavar, M. S. Li, and A. Khurana, Frustration, scaling and local gauge invariance, Phys.Rev.B 45, 786 (1992). PDF
  165. M. S. Li, Spin glass in two-sublattice model, Zh.Eksp.Teor.Fiz. 95,569 (1989) (Sov.Phys. JETF 68 (1989) 319). PDF
  166. M. S. Li, Critical dynamics in three dimensional space , Zh.Eksp.Teor.Fiz. 84 (1983) 985 ( Sov.Phys. JETF 57, 572 (1983)). PDF


Editorial work

1. BioMed Research International, Member of the Editorial Board, section Biophysics
2. Chemical Papers, Springer, Member of the Editorial Board
3. Current Protein & Peptide Science, Member of the Editorial Board


Supervisor

Supervised 9 PhD students. Currently supervising 3.