List of works - Jing Huang

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

scientific article published on 19 October 2018

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

scientific article published on 30 September 2016

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

scientific article published on 27 September 2016

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

scientific article (publication date: 11 May 2016)

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

scientific article published on 12 January 2017

CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data

scientific article

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

scientific article published on 7 November 2016

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

scientific article published on 30 August 2016

Conformational Heterogeneity of Intracellular Loop 3 of the μ-opioid G-protein Coupled Receptor

scientific article

Conformational Heterogeneity of the HIV Envelope Glycan Shield

scientific article published on 30 June 2017

Cryo-EM structure of the human heteromeric amino acid transporter b0,+AT-rBAT

scientific article published on 15 April 2020

DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCR.

scientific article

Enhanced conformational sampling using replica exchange with concurrent solute scaling and hamiltonian biasing realized in one dimension.

scientific article

Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins.

scientific article published on February 2010

Force Field for Peptides and Proteins based on the Classical Drude Oscillator

scientific article

Hydrogen-bond and solvent dynamics in transition metal complexes: a combined simulation and NMR-investigation

scientific article published on 29 November 2012

Induced Dipole-Dipole Interactions Influence the Unfolding Pathways of Wild-Type and Mutant Amyloid β-Peptides.

scientific article

Induction of peptide bond dipoles drives cooperative helix formation in the (AAQAA)3 peptide

scientific article

Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone

scientific article published on 07 July 2015

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

scientific article published on 01 January 2014

Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one system.

scientific article

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

scientific article published on 01 September 2021

Mapping the Drude polarizable force field onto a multipole and induced dipole model.

scientific article published in October 2017

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

scientific article published on 29 December 2020

Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields

scientific article published on 20 January 2020

Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model

scientific article

Structural insights into the gating mechanism of human SLC26A9 mediated by its C-terminal sequence

scientific article published on 10 August 2020

Structure of Penta-Alanine Investigated by Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulation

scientific article published on 14 June 2016

Structure-activity exploration of a small-molecule Lipid II inhibitor

scientific article

Towards Development of Small Molecule Lipid II Inhibitors as Novel Antibiotics

scientific article

Turning defense into offense: defensin mimetics as novel antibiotics targeting lipid II

scientific article (publication date: 2013)

List of works by Jing Huang

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Conformational Heterogeneity of Intracellular Loop 3 of the μ-opioid G-protein Coupled Receptor

Conformational Heterogeneity of the HIV Envelope Glycan Shield

Cryo-EM structure of the human heteromeric amino acid transporter b0,+AT-rBAT

DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCR.

Enhanced conformational sampling using replica exchange with concurrent solute scaling and hamiltonian biasing realized in one dimension.

Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins.

Force Field for Peptides and Proteins based on the Classical Drude Oscillator

Hydrogen-bond and solvent dynamics in transition metal complexes: a combined simulation and NMR-investigation

Induced Dipole-Dipole Interactions Influence the Unfolding Pathways of Wild-Type and Mutant Amyloid β-Peptides.

Induction of peptide bond dipoles drives cooperative helix formation in the (AAQAA)3 peptide

Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one system.

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions

Mapping the Drude polarizable force field onto a multipole and induced dipole model.

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields

Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model

Structural insights into the gating mechanism of human SLC26A9 mediated by its C-terminal sequence

Structure of Penta-Alanine Investigated by Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulation

Structure-activity exploration of a small-molecule Lipid II inhibitor

Towards Development of Small Molecule Lipid II Inhibitors as Novel Antibiotics

Turning defense into offense: defensin mimetics as novel antibiotics targeting lipid II