Jing Huang
Jing Huang
Assistant Professor at Westlake University
Verifierad e-postadress på wias.org.cn - Startsida
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CHARMM36 all‐atom additive protein force field: Validation based on comparison to NMR data
J Huang, AD MacKerell Jr
Journal of computational chemistry 34 (25), 2135-2145, 2013
8482013
CHARMM36m: an improved force field for folded and intrinsically disordered proteins
J Huang, S Rauscher, G Nawrocki, T Ran, M Feig, BL de Groot, ...
Nature methods 14 (1), 71-73, 2017
6732017
Polarizable force field for peptides and proteins based on the classical drude oscillator
PEM Lopes, J Huang, J Shim, Y Luo, H Li, B Roux, AD MacKerell Jr
Journal of chemical theory and computation 9 (12), 5430-5449, 2013
2672013
An empirical polarizable force field based on the classical drude oscillator model: development history and recent applications
JA Lemkul, J Huang, B Roux, AD MacKerell Jr
Chemical reviews 116 (9), 4983-5013, 2016
2012016
Recent advances in polarizable force fields for macromolecules: microsecond simulations of proteins using the classical Drude oscillator model
J Huang, PEM Lopes, B Roux, AD MacKerell Jr
The journal of physical chemistry letters 5 (18), 3144-3150, 2014
892014
Turning defense into offense: defensin mimetics as novel antibiotics targeting lipid II
KM Varney, AMJJ Bonvin, M Pazgier, J Malin, W Yu, E Ateh, T Oashi, ...
PLoS pathogens 9 (11), 2013
502013
Induction of peptide bond dipoles drives cooperative helix formation in the (AAQAA) 3 peptide
J Huang, AD MacKerell Jr
Biophysical journal 107 (4), 991-997, 2014
482014
Force field development and simulations of intrinsically disordered proteins
J Huang, AD MacKerell Jr
Current opinion in structural biology 48, 40-48, 2018
472018
Ligand Self-Assembling through Complementary Hydrogen-Bonding in the Coordination Sphere of a Transition Metal Center: The 6-Diphenylphosphanylpyridin-2 (1 H)-one System
U Gellrich, J Huang, W Seiche, M Keller, M Meuwly, B Breit
Journal of the American Chemical Society, 2011
402011
Infrared and near-infrared spectroscopy of acetylacetone and hexafluoroacetylacetone
DL Howard, HG Kjaergaard, J Huang, M Meuwly
The Journal of Physical Chemistry A 119 (29), 7980-7990, 2015
362015
MacKerell AD Jr
J Huang, PE Lopes, B Roux
Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond …, 2014
352014
Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations
J Huang, M Buchowiecki, T Nagy, J Vaníček, M Meuwly
Physical Chemistry Chemical Physics 16 (1), 204-211, 2014
342014
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks
J Huang, JA Lemkul, PK Eastman, AD MacKerell Jr
Journal of computational chemistry 39 (21), 1682-1689, 2018
262018
Mapping the Drude polarizable force field onto a multipole and induced dipole model
J Huang, AC Simmonett, FC Pickard IV, AD MacKerell Jr, BR Brooks
The Journal of chemical physics 147 (16), 161702, 2017
232017
Comparison of additive and polarizable models with explicit treatment of long-range Lennard-Jones interactions using alkane simulations
AN Leonard, AC Simmonett, FC Pickard IV, J Huang, RM Venable, ...
Journal of chemical theory and computation 14 (2), 948-958, 2018
212018
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 …
G König, FC Pickard, J Huang, AC Simmonett, F Tofoleanu, J Lee, ...
Journal of computer-aided molecular design 30 (11), 989-1006, 2016
182016
Enhanced conformational sampling using replica exchange with concurrent solute scaling and Hamiltonian biasing realized in one dimension
M Yang, J Huang, AD MacKerell Jr
Journal of chemical theory and computation 11 (6), 2855-2867, 2015
182015
Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins
J Huang, M Meuwly
Journal of Chemical Theory and Computation 6 (2), 467-476, 2010
172010
Hydrogen-Bond and Solvent Dynamics in Transition Metal Complexes: A Combined Simulation and NMR-Investigation
J Huang, D Häussinger, U Gellrich, W Seiche, B Breit, M Meuwly
The Journal of Physical Chemistry B, 2012
152012
A comparison of QM/MM simulations with and without the Drude oscillator model based on hydration free energies of simple solutes
G König, FC Pickard, J Huang, W Thiel, AD MacKerell, BR Brooks, ...
Molecules 23 (10), 2695, 2018
112018
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Artiklar 1–20