Jing Huang

发表

An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge

Bernard R. Brooks, Samarjeet Prasad, Jing Huang, 2018, Journal of Computer-Aided Molecular Design.

Absolute binding free energies for octa-acids and guests in SAMPL5

Chaok Seok, Bernard R. Brooks, Juyong Lee, 2016, Journal of Computer-Aided Molecular Design.

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

Alexander D. MacKerell, Jing Huang, Sirish Kaushik Lakkaraju, 2016, J. Comput. Chem..

Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks

Alexander D. MacKerell, Jing Huang, Justin A. Lemkul, 2018, J. Comput. Chem..

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

Jian Zhu, Jing Huang, Cheng Qian, 2020, Journal of Computer-Aided Molecular Design.

Simulation of blood flow using kinetic theory based multiphase model

Jing Huang, 2009 .

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

Chaok Seok, Bernard R. Brooks, Juyong Lee, 2016, Journal of Computer-Aided Molecular Design.

Analysis of Comparisons between OpenFlow and ForCES

Xingang Shi, Xia Yin, Zhiliang Wang, 2012 .

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

Alexander D. MacKerell, Jing Huang, Nien-Hui Ge, 2016, The journal of physical chemistry. B.

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

Alexander D. MacKerell, Andrew C Simmonett, Bernard R Brooks, 2017, Journal of chemical theory and computation.

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

Alexander D. MacKerell, Andrew C Simmonett, Bernard R Brooks, 2017, The Journal of chemical physics.

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects.

Andrew C Simmonett, Bernard R Brooks, Jing Huang, 2019, Journal of chemical theory and computation.

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

Alexander D. MacKerell, Benoît Roux, Jing Huang, 2016, Chemical reviews.

CHARMM36: An Improved Force Field for Folded and Intrinsically Disordered Proteins

Alexander D. MacKerell, Helmut Grubmüller, Jing Huang, 2017 .

Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations.

Andrew C Simmonett, Bernard R Brooks, Jing Huang, 2018, Journal of chemical theory and computation.

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

Alexander D. MacKerell, Bernard R Brooks, Walter Thiel, 2018, Molecules.