Jing Huang

Publication Activity (10 Years)

Years Active: 2013-2024
Publications (10 Years): 12

Top Topics

Protein Structure Prediction

Molecular Dynamics

Top Venues

J. Comput. Aided Mol. Des.

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Tengyu Xie, Jing Huang
Can Protein Structure Prediction Methods Capture Alternative Conformations of Membrane Transporters? J. Chem. Inf. Model. 64 (8) (2024)
Peter K. Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João P. G. L. M. Rodrigues, Jaime Rodríguez-Guerra, Andrew C. Simmonett, Jason M. Swails, Ivy Zhang, John D. Chodera, Gianni De Fabritiis, Thomas E. Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. CoRR (2023)
Zilin Song, Ye Ding, Jing Huang
Constant advance replicas method for locating minimum energy paths and transition states. J. Comput. Chem. 44 (26) (2023)
Wenyi Zhang, Jing Huang
EViS: An Enhanced Virtual Screening Approach Based on Pocket-Ligand Similarity. J. Chem. Inf. Model. 62 (3) (2022)
Abhishek A. Kognole, Jumin Lee, Sang-Jun Park, Sunhwan Jo, Payal Chatterjee, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr., Wonpil Im
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field. J. Comput. Chem. 43 (5) (2022)
Ye Ding, You Xu, Cheng Qian, Jinfeng Chen, Jian Zhu, Houhou Huang, Yi Shi, Jing Huang
Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields. J. Comput. Aided Mol. Des. 34 (4) (2020)
Jing Huang, Justin A. Lemkul, Peter K. Eastman, Alexander D. MacKerell Jr.
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks. J. Comput. Chem. 39 (21) (2018)
Samarjeet Prasad, Jing Huang, Qiao Zeng, Bernard R. Brooks
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge. J. Comput. Aided Mol. Des. 32 (10) (2018)
Juyong Lee, Florentina Tofoleanu, Frank C. Pickard IV, Gerhard König, Jing Huang, Ana Damjanovic, Minkyung Baek, Chaok Seok, Bernard R. Brooks
Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. J. Comput. Aided Mol. Des. 31 (1) (2017)
Florentina Tofoleanu, Juyong Lee, Frank C. Pickard IV, Gerhard König, Jing Huang, Minkyung Baek, Chaok Seok, Bernard R. Brooks
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. J. Comput. Aided Mol. Des. 31 (1) (2017)
Sirish Kaushik Lakkaraju, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr.
-adrenergic GPCR. J. Comput. Chem. 37 (4) (2016)
Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks
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. J. Comput. Aided Mol. Des. 30 (11) (2016)
Jing Huang, Alexander D. MacKerell Jr.
CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data. J. Comput. Chem. 34 (25) (2013)