| Year |
Citation |
Score |
| 2020 |
Lin FY, Huang J, Pandey P, Rupakheti C, Li J, Roux B, MacKerell AD. Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field. Journal of Chemical Theory and Computation. PMID 32282198 DOI: 10.1021/Acs.Jctc.0C00057 |
0.326 |
|
| 2018 |
König G, Pickard FC, Huang J, Thiel W, MacKerell AD, Brooks BR, York DM. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules (Basel, Switzerland). 23. PMID 30347691 DOI: 10.3390/Molecules23102695 |
0.328 |
|
| 2017 |
Leonard AN, Simmonett AC, Pickard FC, Huang J, Venable RM, Klauda JB, Brooks BR, Pastor RW. Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions using Alkane Simulations. Journal of Chemical Theory and Computation. PMID 29268012 DOI: 10.1021/Acs.Jctc.7B00948 |
0.302 |
|
| 2016 |
Lee J, Tofoleanu F, Pickard FC, König G, Huang J, Damjanović A, Baek M, Seok C, Brooks BR. Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. Journal of Computer-Aided Molecular Design. PMID 27677749 DOI: 10.1007/S10822-016-9968-2 |
0.328 |
|
| 2016 |
König G, Pickard FC, Huang J, Simmonett AC, Tofoleanu F, Lee J, Dral PO, Prasad S, Jones M, Shao Y, Thiel W, Brooks BR. 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. Journal of Computer-Aided Molecular Design. PMID 27577746 DOI: 10.1007/S10822-016-9936-X |
0.32 |
|
| 2016 |
Feng Y, Huang J, Kim S, Shim JH, MacKerell AD, Ge NH. Structure of Penta-Alanine Investigated by Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulation. The Journal of Physical Chemistry. B. PMID 27299801 DOI: 10.1021/Acs.Jpcb.6B02608 |
0.308 |
|
| 2015 |
Howard DL, Kjaergaard HG, Huang J, Meuwly M. Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone. The Journal of Physical Chemistry. A. PMID 25894207 DOI: 10.1021/Acs.Jpca.5B01863 |
0.501 |
|
| 2014 |
Huang J, Buchowiecki M, Nagy T, Vaní?ek J, Meuwly M. Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations. Physical Chemistry Chemical Physics : Pccp. 16: 204-11. PMID 24233185 DOI: 10.1039/C3Cp53698J |
0.564 |
|
| 2013 |
Lopes PE, Huang J, Shim J, Luo Y, Li H, Roux B, Mackerell AD. Force Field for Peptides and Proteins based on the Classical Drude Oscillator. Journal of Chemical Theory and Computation. 9: 5430-5449. PMID 24459460 DOI: 10.1021/Ct400781B |
0.302 |
|
| 2013 |
Huang J, MacKerell AD. CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data. Journal of Computational Chemistry. 34: 2135-45. PMID 23832629 DOI: 10.1002/Jcc.23354 |
0.326 |
|
| 2012 |
Huang J, Häussinger D, Gellrich U, Seiche W, Breit B, Meuwly M. Hydrogen-bond and solvent dynamics in transition metal complexes: A combined simulation and NMR-investigation Journal of Physical Chemistry B. 116: 14406-14415. PMID 23127212 DOI: 10.1021/Jp309412R |
0.517 |
|
| 2012 |
Cazade PA, Huang J, Yosa J, Szymczak JJ, Meuwly M. Atomistic simulations of reactive processes in the gas- and condensed-phase International Reviews in Physical Chemistry. 31: 235-264. DOI: 10.1080/0144235X.2012.694694 |
0.457 |
|
| 2012 |
Huang J, Meuwly M. Force field refinement from NMR scalar couplings Chemical Physics. 396: 116-123. DOI: 10.1016/J.Chemphys.2011.09.016 |
0.506 |
|
| 2011 |
Gellrich U, Huang J, Seiche W, Keller M, Meuwly M, Breit B. Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one system. Journal of the American Chemical Society. 133: 964-75. PMID 21142007 DOI: 10.1021/Ja108639E |
0.498 |
|
| 2010 |
Huang J, Meuwly M. Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins. Journal of Chemical Theory and Computation. 6: 467-76. PMID 26617302 DOI: 10.1021/Ct9005695 |
0.516 |
|
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