Hui Li

发表

Continuum solvation of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface

Jan H. Jensen, J. H. Jensen, Hui Li, 2003 .

Very fast empirical prediction and rationalization of protein pKa values

Jan H. Jensen, J. H. Jensen, A. D. Robertson, 2005, Proteins.

The Prediction of Protein pKa's Using QM/MM: The pKa of Lysine 55 in Turkey Ovomucoid Third Domain

Jan H. Jensen, Hui Li, J. H. Jensen, 2002 .

The determinants of carboxyl pKa values in turkey ovomucoid third domain

Jan H. Jensen, Hui Li, J. H. Jensen, 2004, Proteins.

Prediction and rationalization of protein pKa values using QM and QM/MM methods.

Jan H. Jensen, Pablo A. Molina, J. H. Jensen, 2005, The journal of physical chemistry. A.

Modeling styrene-styrene interactions.

Monica H Lamm, M. Gordon, Hui Li, 2006, The journal of physical chemistry. A.

Charge transfer interaction in the effective fragment potential method.

Mark S Gordon, Hui Li, M. Gordon, 2006, The Journal of chemical physics.

Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method

M. Gordon, Hui Li, 2006 .

Energy decomposition analysis of covalent bonds and intermolecular interactions.

Hui Li, Peifeng Su, Hui Li, 2009, The Journal of chemical physics.

Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.

Hui Li, Hui Li, 2009, The Journal of chemical physics.

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.

Kazuo Kitaura, Hui Li, Dmitri G Fedorov, 2012, The Journal of chemical physics.

Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas.

Hui Li, Peifeng Su, Hui Li, 2009, The Journal of chemical physics.

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

B. Roux, D. Salahub, Hui Li, 2015, The journal of physical chemistry. B.

Calculation of Reduction Potential and pKa

Jan H. Jensen, J. H. Jensen, Hui Li, 2009 .

Computational studies of protein pK(a)s and metalloprotein reduction potentials

Hui Li, 2004 .

Graph-Theoretic Analysis of Monomethyl Phosphate Clustering in Ionic Solutions.

Benoît Roux, Hui Li, Kyungreem Han, 2018, The journal of physical chemistry. B.

Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.

Hui Li, Fengchao Cui, Nandun M. Thellamurege, 2014, The Journal of chemical physics.

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

Q. Cui, B. Roux, D. Salahub, 2015, Journal of chemical theory and computation.

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.

Hui Li, Fengchao Cui, Nandun M. Thellamurege, 2013, The Journal of chemical physics.

Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel

Jessica M J Swanson, Gregory A Voth, Hui Li, 2014, Proceedings of the National Academy of Sciences.

Enhancement of proton conductance by mutations of the selectivity filter of aquaporin-1.

Gregory A Voth, Binghua Wu, Eric Beitz, 2011, Journal of molecular biology.

Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel.

Alexander D. MacKerell, B. Roux, Hui Li, 2021, Journal of chemical theory and computation.

Intermolecular interaction in water hexamer.

Hui Li, Yiming Chen, 2010, The journal of physical chemistry. A.

PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

Gerhard Klebe, Nathan A. Baker, Jan H. Jensen, 2007, Nucleic Acids Res..

Determinants of the relative reduction potentials of type-1 copper sites in proteins.

Jan H. Jensen, Jan H Jensen, Simon P Webb, 2004, Journal of the American Chemical Society.

Instantaneous ion configurations in the K+ ion channel selectivity filter revealed by 2D IR spectroscopy

B. Roux, Hui Li, M. Zanni, 2016, Science.

Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids.

Alexander D. MacKerell, Benoît Roux, Hui Li, 2017, Journal of chemical theory and computation.

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

Alexander D. MacKerell, Pedro E. M. Lopes, B. Roux, 2013, Journal of chemical theory and computation.

Note: FixSol solvation model and FIXPVA2 tessellation scheme.

Hui Li, Hui Li, Nandun M Thellamurege, 2012, The Journal of chemical physics.

Excited state geometry of photoactive yellow protein chromophore: a combined conductorlike polarizable continuum model and time-dependent density functional study.

Hui Li, Hui Li, Yali Wang, 2010, The Journal of chemical physics.

Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy

Hui Li, Jan H. Jensen, Hui Li, 2002 .

New approximate method to solve the Schrödinger equation with a Woods-Saxon-like potential

Hui Li, Guozhong Wang, B. Dong, 2011 .

Molecular Mechanism of Water Reorientation Dynamics in Dimethyl Sulfoxide Aqueous Mixtures.

Hui Li, W. Zhuang, Zhe-ning Chen, 2020, The journal of physical chemistry. B.

Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation.

Hui Li, Dejun Si, 2010, The Journal of chemical physics.

Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

Jan H. Jensen, M. Gordon, Hui Li, 2007 .

Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations.

M. Gordon, Hui Li, 2007, The Journal of chemical physics.

Heterogeneous conductorlike solvation model.

Hui Li, Dejun Si, Hui Li, 2009, The Journal of chemical physics.

Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation.

Hui Li, Dejun Si, Hui Li, 2011, The Journal of chemical physics.

Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model.

Hui Li, Hui Li, Yali Wang, 2009, The Journal of chemical physics.

Cation−Cation π−π Stacking in Small Ionic Clusters of 1,2,4-Triazolium

M. Gordon, Hui Li, J. Boatz, 2008 .

Perplexing cooperative folding and stability of a low-sequence complexity, polyproline 2 protein lacking a hydrophobic core

Joshua A. Riback, B. Roux, T. Sosnick, 2017, Proceedings of the National Academy of Sciences.

PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

Nathan A. Baker, Jan H. Jensen, Todd J. Dolinsky, 2007, Nucleic Acids Res..

Perplexing cooperative folding and stability of a low-sequence complexity, polyproline 2 protein lacking a hydrophobic core

Joshua A. Riback, B. Roux, T. Sosnick, 2017, Proceedings of the National Academy of Sciences.

Analytic energy gradient in combined second-order Møller-Plesset perturbation theory and polarizable force field calculation.

Hui Li, 2011, The journal of physical chemistry. A.

Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas.

Hui Li, Peifeng Su, 2009, The Journal of chemical physics.

Gradients of the polarization energy in the effective fragment potential method.

M. Gordon, Hui Li, Heather Netzloff, 2006, The Journal of chemical physics.

Charge transfer interaction in the effective fragment potential method.

M. Gordon, J. Jensen, Hui Li, 2006, The Journal of chemical physics.