List of works - Yuan Hu

A novel class of Cd(II), Hg(II) turn-on and Cu(II), Zn(II) turn-off Schiff base fluorescent probes.

scientific article

Free Energetics of Arginine Permeation into Model DMPC Lipid Bilayers: Coupling of Effective Counterion Concentration and Lateral Bilayer Dimensions ⬇️

scientific article published on September 16, 2013

Investigating Hydrophilic Pores in Model Lipid Bilayers Using Molecular Simulations: Correlating Bilayer Properties with Pore-Formation Thermodynamics

scientific article

Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016.

scientific article

Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers

scientific article

Spherical monovalent ions at aqueous liquid-vapor interfaces: interfacial stability and induced interface fluctuations.

scientific article

Structural and Thermodynamic Insight into Spontaneous Membrane-Translocating Peptides Across Model PC/PG Lipid Bilayers

scientific article published on 10 July 2014

Synthetic minimalistic tryptophan zippers as a chiroptical switch

scientific article published on 27 January 2017

The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP.

scientific article published in August 2016

Thermodynamics of cell-penetrating HIV1 TAT peptide insertion into PC/PS/CHOL model bilayers through transmembrane pores: the roles of cholesterol and anionic lipids

scientific article published on 20 July 2016

Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration

scientific article published on 15 June 2017

Translocation thermodynamics of linear and cyclic nonaarginine into model DPPC bilayer via coarse-grained molecular dynamics simulation: implications of pore formation and nonadditivity.

scientific article

Uncertainty Quantification in Alchemical Free Energy Methods

scientific article published on 02 May 2018

Unprecedented carbon-carbon bond cleavage in nucleophilic aziridine ring opening reaction, efficient ring transformation of aziridines to imidazolidin-4-ones.

scientific article published on 18 November 2008

Unraveling the structural basis of grazoprevir potency against clinically relevant substitutions in hepatitis C virus NS3/4A protease from genotype 1a.

scientific article published on 21 February 2017

Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort

scientific article

List of works by Yuan Hu

A novel class of Cd(II), Hg(II) turn-on and Cu(II), Zn(II) turn-off Schiff base fluorescent probes.

Free Energetics of Arginine Permeation into Model DMPC Lipid Bilayers: Coupling of Effective Counterion Concentration and Lateral Bilayer Dimensions ⬇️

Investigating Hydrophilic Pores in Model Lipid Bilayers Using Molecular Simulations: Correlating Bilayer Properties with Pore-Formation Thermodynamics

Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016.

Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers

Spherical monovalent ions at aqueous liquid-vapor interfaces: interfacial stability and induced interface fluctuations.

Structural and Thermodynamic Insight into Spontaneous Membrane-Translocating Peptides Across Model PC/PG Lipid Bilayers

Synthetic minimalistic tryptophan zippers as a chiroptical switch

The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP.

Thermodynamics of cell-penetrating HIV1 TAT peptide insertion into PC/PS/CHOL model bilayers through transmembrane pores: the roles of cholesterol and anionic lipids

Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration

Translocation thermodynamics of linear and cyclic nonaarginine into model DPPC bilayer via coarse-grained molecular dynamics simulation: implications of pore formation and nonadditivity.

Uncertainty Quantification in Alchemical Free Energy Methods

Unprecedented carbon-carbon bond cleavage in nucleophilic aziridine ring opening reaction, efficient ring transformation of aziridines to imidazolidin-4-ones.

Unraveling the structural basis of grazoprevir potency against clinically relevant substitutions in hepatitis C virus NS3/4A protease from genotype 1a.

Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort