Lista de obras - Jing Huang - Dominio Público Uruguay

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

artículo científico publicado en 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.

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2016

Conformational Heterogeneity of the HIV Envelope Glycan Shield

artículo científico publicado en 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.

artículo científico publicado en 2015

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

artículo científico publicado en 2015

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

artículo científico publicado en 2010

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

artículo científico publicado en 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone

artículo científico publicado en 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.

artículo científico publicado en 2010

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

artículo científico publicado en 2021

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

artículo científico publicado en 2017

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

artículo científico publicado en 2020

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

artículo científico publicado en 2020

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

artículo científico publicado en 2014

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

artículo científico publicado en 2020

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

artículo científico publicado en 2016

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

artículo científico publicado en 2015

Towards Development of Small Molecule Lipid II Inhibitors as Novel Antibiotics

artículo científico publicado en 2016

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

artículo científico publicado en 2013

Lista de obras de 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