List of works - Mai Suan Li

7-Methoxytacrine and 2-Aminobenzothiazole Heterodimers: Structure-Mechanism Relationship of Amyloid Inhibitors Based on Rational Design

scientific article published on 21 February 2020

A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

scientific article published on 23 November 2015

A structure-based model fails to probe the mechanical unfolding pathways of the titin I27 domain

scientific article published in August 2013

A topological order parameter for describing folding free energy landscapes of proteins

scientific article published on 01 November 2018

Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state

scientific article published on 01 June 2019

Aging effect in ceramic superconductors

scientific article published on 01 February 2001

Alzheimer's Amyloid-β Sequesters Caspase-3 in Vitro via Its C-Terminal Tail.

scientific article

Amyloid oligomer structure characterization from simulations: a general method

scientific article published on 01 March 2014

Amyloid peptide Aβ40 inhibits aggregation of Aβ42: evidence from molecular dynamics simulations.

scientific article

Amyloid β Protein and Alzheimer's Disease: When Computer Simulations Complement Experimental Studies

scientific article

Anti-arrhythmic Medication Propafenone a Potential Drug for Alzheimer's Disease Inhibiting Aggregation of Aβ: In Silico and in Vitro Studies.

scientific article published on 15 June 2016

Aβ41 Aggregates More Like Aβ40 than Like Aβ42: In Silico and in Vitro Study.

scientific article published on 8 July 2016

Bexarotene Does Not Clear Amyloid Beta Plaques but Delays Fibril Growth: Molecular Mechanisms.

scientific article

Bexarotene cannot reduce amyloid beta plaques through inhibition of production of amyloid beta peptides: in silico and in vitro study

scientific article published on 01 September 2018

Binding of fullerenes to amyloid beta fibrils: size matters

scientific article published in October 2014

Binding of glyco-acridine derivatives to lysozyme leads to inhibition of amyloid fibrillization

scientific article published on 05 March 2013

Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability

scientific article published on 11 April 2022

Compound CID 9998128 Is a Potential Multitarget Drug for Alzheimer's Disease

scientific article published on 07 June 2018

Computational Model to Unravel the Function of Amyloid-β Peptides in Contact with a Phospholipid Membrane

scientific article published on 13 April 2020

Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways

scientific article published on 01 April 2019

Copper Binding Induces Polymorphism in Amyloid-β Peptide: Results of Computational Models

scientific article published on 17 July 2018

Correction to Bexarotene Does Not Clear Amyloid Beta Plaques but Delays Fibril Growth: Molecular Mechanisms

scientific article published on 28 December 2017

Curcumin binds to Aβ1-40 peptides and fibrils stronger than ibuprofen and naproxen

scientific article published on 17 August 2012

Dependence of protein mechanical unfolding pathways on pulling speeds.

scientific article published in April 2009

Determination of Multidirectional Pathways for Ligand Release from the Receptor: A New Approach Based on Differential Evolution

scientific article published on 05 May 2022

Discovery of DNA dyes Hoechst 34580 and 33342 as good candidates for inhibiting amyloid beta formation: in silico and in vitro study.

scientific article

Dual binding in cohesin-dockerin complexes: the energy landscape and the role of short, terminal segments of the dockerin module.

scientific article published on 22 March 2018

Dual effect of crowders on fibrillation kinetics of polypeptide chains revealed by lattice models.

scientific article published in May 2013

Effect of Taiwan mutation (D7H) on structures of amyloid-β peptides: replica exchange molecular dynamics study.

scientific article

Effect of finite size on cooperativity and rates of protein folding.

scientific article published in January 2006

Effect of shear force on the separation of double-stranded DNA

scientific article published on 23 September 2011

Effect of the English familial disease mutation (H6R) on the monomers and dimers of Aβ40 and Aβ42

scientific article published on 30 June 2014

Effect of the Tottori familial disease mutation (D7N) on the monomers and dimers of Aβ40 and Aβ42.

scientific article published on 16 September 2013

Effects of all-atom force fields on amyloid oligomerization: replica exchange molecular dynamics simulations of the Aβ(16-22) dimer and trimer

scientific article published on 12 April 2011

Effects of water models on binding affinity: evidence from all-atom simulation of binding of tamiflu to A/H5N1 neuraminidase

scientific article published on 2 February 2014

Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody

scientific article published on 06 July 2021

Electrostatic Interactions Govern Extreme Nascent Protein Ejection Times from Ribosomes and Can Delay Ribosome Recycling

scientific article published on 23 March 2020

Emergence of Barrel Motif in Amyloid-β Trimer: A Computational Study

scientific article published on 12 November 2020

Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins.

scientific article

Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method

scientific article published on 14 January 2015

Factors Governing Fibrillogenesis of Polypeptide Chains Revealed by Lattice Models

scientific article published in Physical Review Letters

Finite size effects on thermal denaturation of globular proteins

Folding of the protein domain hbSBD

scientific article

Free energy landscape and folding mechanism of a β-hairpin in explicit water: A replica exchange molecular dynamics study

article

Frustration, scaling, and local gauge invariance

scientific article published on 01 January 1992

Fullerenol C60(OH)16 prevents amyloid fibrillization of Aβ40-in vitro and in silico approach.

scientific article published on 28 June 2016

Generalization of the elastic network model for the study of large conformational changes in biomolecules

scientific article published on 01 June 2018

Heat-induced degradation of fibrils: Exponential vs logistic kinetics

scientific article published on 01 March 2020

Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study.

scientific article published on 25 July 2016

Impact of Mutations at C-Terminus on Structures and Dynamics of Aβ40 and Aβ42: A Molecular Simulation Study.

scientific article published on 17 April 2017

In Silico and in Vitro Study of Binding Affinity of Tripeptides to Amyloid β Fibrils: Implications for Alzheimer's Disease

scientific article published on 8 April 2015

In silico and in vitro characterization of anti-amyloidogenic activity of vitamin K3 analogues for Alzheimer's disease.

scientific article published on 5 January 2013

Inhibition of aggregation of amyloid peptides by beta-sheet breaker peptides and their binding affinity

scientific article published on 12 May 2011

Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level

scientific article published on 01 June 2019

Kinetics and mechanical stability of the fibril state control fibril formation time of polypeptide chains: A computational study

scientific article published on 01 June 2018

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

scientific article published on 10 August 2017

Mechanical stability of proteins

scientific article published on 01 July 2009

Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulations.

scientific article published on July 2010

Molecular Mechanism of the Cell Membrane Pore Formation Induced by Bubble Stable Cavitation

scientific article published on 24 December 2018

Molecular mechanism of ultrasound interaction with a blood brain barrier model

scientific article published on 01 July 2020

Monomer adds to preformed structured oligomers of Abeta-peptides by a two-stage dock-lock mechanism.

scholarly article

Monte Carlo studies of the ordering of ceramic superconductors: Chiral-glass, orbital-glass, and nonlinear susceptibilities

scientific article published on 01 July 1996

Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations

scientific article published on 12 July 2021

New method for deciphering free energy landscape of three-state proteins

scientific article published on 01 September 2008

New method for determining size of critical nucleus of fibril formation of polypeptide chains ⬇️

scientific article published on September 7, 2012

Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion

scientific article published on 01 July 2019

Oligomerization of Peptides LVEALYL and RGFFYT and Their Binding Affinity to Insulin

scientific article (publication date: 2013)

Periodic force induced stabilization or destabilization of the denatured state of a protein

scientific article published on 01 September 2011

Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study.

scientific article published in October 2015

Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses

scientific article

Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study.

scientific article published on 6 October 2015

Preformed template fluctuations promote fibril formation: insights from lattice and all-atom models.

scientific article

Probing the Binding Affinity by Jarzynski's Nonequilibrium Binding Free Energy and Rupture Time

scientific article published on 20 April 2018

Probing the mechanisms of fibril formation using lattice models

scientific article

Protein mechanical unfolding: Importance of non-native interactions

article

Protocol for fast screening of multi-target drug candidates: Application to Alzheimer's disease

scientific article published on 18 August 2017

Remdesivir Strongly Binds to Both RNA-Dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations

scientific article published on 02 December 2020

Renormalization-group study of the coupled XY-Ising models

scientific article published on 01 July 1994

Ribosome Elongation Kinetics of Consecutively Charged Residues Are Coupled to Electrostatic Force

scientific article published on 15 October 2021

Role of loop entropy in the force induced melting of DNA hairpin

scientific article published on 01 July 2011

Secondary structure, mechanical stability, and location of transition state of proteins

scientific article published on 22 June 2007

Structure and Physicochemical Properties of the Aβ42 Tetramer: Multiscale Molecular Dynamics Simulations

scientific article published on 14 August 2019

Study of Tamiflu sensitivity to variants of A/H5N1 virus using different force fields.

scientific article

Studying submicrosecond protein folding kinetics using a photolabile caging strategy and time-resolved photoacoustic calorimetry.

scientific article

Switch from thermal to force-driven pathways of protein refolding.

scientific article published on April 2017

The phase diagram for coexisting d-wave superconductivity and charge-density waves: cuprates and beyond

scientific article published on 05 September 2011

Top leads for swine influenza A/H1N1 virus revealed by steered molecular dynamics approach.

scientific article

Towards a high-throughput modelling of copper reactivity induced by structural disorder in amyloid peptides.

scientific article published on 18 December 2017

Universality and chaos in XY spin glasses

scientific article published on 01 March 1993

List of works by Mai Suan Li

7-Methoxytacrine and 2-Aminobenzothiazole Heterodimers: Structure-Mechanism Relationship of Amyloid Inhibitors Based on Rational Design

A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

A structure-based model fails to probe the mechanical unfolding pathways of the titin I27 domain

A topological order parameter for describing folding free energy landscapes of proteins

Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state

Aging effect in ceramic superconductors

Alzheimer's Amyloid-β Sequesters Caspase-3 in Vitro via Its C-Terminal Tail.

Amyloid oligomer structure characterization from simulations: a general method

Amyloid peptide Aβ40 inhibits aggregation of Aβ42: evidence from molecular dynamics simulations.

Amyloid β Protein and Alzheimer's Disease: When Computer Simulations Complement Experimental Studies

Anti-arrhythmic Medication Propafenone a Potential Drug for Alzheimer's Disease Inhibiting Aggregation of Aβ: In Silico and in Vitro Studies.

Aβ41 Aggregates More Like Aβ40 than Like Aβ42: In Silico and in Vitro Study.

Bexarotene Does Not Clear Amyloid Beta Plaques but Delays Fibril Growth: Molecular Mechanisms.

Bexarotene cannot reduce amyloid beta plaques through inhibition of production of amyloid beta peptides: in silico and in vitro study

Binding of fullerenes to amyloid beta fibrils: size matters

Binding of glyco-acridine derivatives to lysozyme leads to inhibition of amyloid fibrillization

Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability

Compound CID 9998128 Is a Potential Multitarget Drug for Alzheimer's Disease

Computational Model to Unravel the Function of Amyloid-β Peptides in Contact with a Phospholipid Membrane

Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways

Copper Binding Induces Polymorphism in Amyloid-β Peptide: Results of Computational Models

Correction to Bexarotene Does Not Clear Amyloid Beta Plaques but Delays Fibril Growth: Molecular Mechanisms

Curcumin binds to Aβ1-40 peptides and fibrils stronger than ibuprofen and naproxen

Dependence of protein mechanical unfolding pathways on pulling speeds.

Determination of Multidirectional Pathways for Ligand Release from the Receptor: A New Approach Based on Differential Evolution

Discovery of DNA dyes Hoechst 34580 and 33342 as good candidates for inhibiting amyloid beta formation: in silico and in vitro study.

Dual binding in cohesin-dockerin complexes: the energy landscape and the role of short, terminal segments of the dockerin module.

Dual effect of crowders on fibrillation kinetics of polypeptide chains revealed by lattice models.

Effect of Taiwan mutation (D7H) on structures of amyloid-β peptides: replica exchange molecular dynamics study.

Effect of finite size on cooperativity and rates of protein folding.

Effect of shear force on the separation of double-stranded DNA

Effect of the English familial disease mutation (H6R) on the monomers and dimers of Aβ40 and Aβ42

Effect of the Tottori familial disease mutation (D7N) on the monomers and dimers of Aβ40 and Aβ42.

Effects of all-atom force fields on amyloid oligomerization: replica exchange molecular dynamics simulations of the Aβ(16-22) dimer and trimer

Effects of water models on binding affinity: evidence from all-atom simulation of binding of tamiflu to A/H5N1 neuraminidase

Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody

Electrostatic Interactions Govern Extreme Nascent Protein Ejection Times from Ribosomes and Can Delay Ribosome Recycling

Emergence of Barrel Motif in Amyloid-β Trimer: A Computational Study

Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins.

Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method

Factors Governing Fibrillogenesis of Polypeptide Chains Revealed by Lattice Models

Finite size effects on thermal denaturation of globular proteins

Folding of the protein domain hbSBD

Free energy landscape and folding mechanism of a β-hairpin in explicit water: A replica exchange molecular dynamics study

Frustration, scaling, and local gauge invariance

Fullerenol C60(OH)16 prevents amyloid fibrillization of Aβ40-in vitro and in silico approach.

Generalization of the elastic network model for the study of large conformational changes in biomolecules

Heat-induced degradation of fibrils: Exponential vs logistic kinetics

Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study.

Impact of Mutations at C-Terminus on Structures and Dynamics of Aβ40 and Aβ42: A Molecular Simulation Study.

In Silico and in Vitro Study of Binding Affinity of Tripeptides to Amyloid β Fibrils: Implications for Alzheimer's Disease

In silico and in vitro characterization of anti-amyloidogenic activity of vitamin K3 analogues for Alzheimer's disease.

Inhibition of aggregation of amyloid peptides by beta-sheet breaker peptides and their binding affinity

Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level

Kinetics and mechanical stability of the fibril state control fibril formation time of polypeptide chains: A computational study

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

Mechanical stability of proteins

Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulations.

Molecular Mechanism of the Cell Membrane Pore Formation Induced by Bubble Stable Cavitation

Molecular mechanism of ultrasound interaction with a blood brain barrier model

Monomer adds to preformed structured oligomers of Abeta-peptides by a two-stage dock-lock mechanism.

Monte Carlo studies of the ordering of ceramic superconductors: Chiral-glass, orbital-glass, and nonlinear susceptibilities

Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations

New method for deciphering free energy landscape of three-state proteins

New method for determining size of critical nucleus of fibril formation of polypeptide chains ⬇️

Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion

Oligomerization of Peptides LVEALYL and RGFFYT and Their Binding Affinity to Insulin

Periodic force induced stabilization or destabilization of the denatured state of a protein

Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study.

Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses

Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study.

Preformed template fluctuations promote fibril formation: insights from lattice and all-atom models.

Probing the Binding Affinity by Jarzynski's Nonequilibrium Binding Free Energy and Rupture Time

Probing the mechanisms of fibril formation using lattice models

Protein mechanical unfolding: Importance of non-native interactions

Protocol for fast screening of multi-target drug candidates: Application to Alzheimer's disease

Remdesivir Strongly Binds to Both RNA-Dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations

Renormalization-group study of the coupled XY-Ising models

Ribosome Elongation Kinetics of Consecutively Charged Residues Are Coupled to Electrostatic Force