Development of Polarizable Models for Molecular Mechanical Calculations II: Induced Dipole Models Significantly Improve Accuracy of Intermolecular Interaction Energies

Junmei Wang, Piotr Cieplak, Jie Li, +6

The Journal of Physical Chemistry B

Thole LinearEngineeringPolarizable ModelsMolecular BiologyComputational Chemistry +15

Rhodium-Catalyzed Enantioselective Hydrogenation of Tetrasubstituted α-Acetoxy β-Enamido Esters: A New Approach to Chiral α-Hydroxyl-β-amino Acid Derivatives

Qingli Wang, Wenhua Huang, Haoquan Yuan, +4

Journal of the American Chemical Society

EngineeringNatural SciencesDiversity-oriented SynthesisChiral DiphosphineNew Approach +11

Performance of Nonlinear Finite-Difference Poisson−Boltzmann Solvers

Qin Cai, Meng‐Juei Hsieh, Jun Wang, +1

Journal of Chemical Theory and Computation

Numerical AnalysisNumerical Method For Partial Differential EquationNumerical ComputationFaster Convergence RateEngineering +12

Reducing Grid Dependence in Finite-Difference Poisson–Boltzmann Calculations

Jun Wang, Qin Cai, Ye Xiang, +1

Journal of Chemical Theory and Computation

Numerical AnalysisEngineeringComputational ChemistryChemistryComputational Mechanics +17

One-Step Synthesis of Rox-DNA Functionalized CdZnTeS Quantum Dots for the Visual Detection of Hydrogen Peroxide and Blood Glucose

Guobin Mao, Qin Cai, Fubing Wang, +3

Analytical Chemistry

Development of Polarizable Models for Molecular Mechanical Calculations. 4. van der Waals Parametrization

Junmei Wang, Piotr Cieplak, Jie Li, +4

The Journal of Physical Chemistry B

Development of Polarizable Models for Molecular Mechanical Calculations. 3. Polarizable Water Models Conforming to Thole Polarization Screening Schemes

Jun Wang, Piotr Cieplak, Qin Cai, +4

The Journal of Physical Chemistry B

Biophysical ModelingEngineeringPolarizable ModelsComputational ChemistryChemistry +15

On removal of charge singularity in Poisson–Boltzmann equation

Qin Cai, Jun Wang, Hongkai Zhao, +1

The Journal of Chemical Physics

Poisson-boltzmann EquationMolecular KineticsPoisson-boltzmann TheoryEngineeringPhysics +13

Achieving energy conservation in Poisson–Boltzmann molecular dynamics: Accuracy and precision with finite-difference algorithms

Jun Wang, Qin Cai, Zhilin Li, +2

Chemical Physics Letters

Numerical AnalysisPoisson–boltzmann Molecular DynamicsEngineeringPhysicsFinite-difference Algorithms +8

Exploring accurate Poisson–Boltzmann methods for biomolecular simulations

Changhao Wang, Jun Wang, Qin Cai, +3

Computational and Theoretical Chemistry

Biophysical ModelingEngineeringAccurate Poisson–boltzmann MethodsMolecular SimulationComputational Modeling +4