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Author : Zachary Miller; Keun-Sik Kim; Do-Min Lee; Vinod Kasam; Si Eun Baek; Kwang Hyun Lee; Yan-Yan Zhang; Lin Ao; Kimberly Carmony; Na-Ra Lee; Shou Zhou; Qingquan Zhao; Yujin Jang; Hyun-Young Jeong; Chang-Guo Zhan; Wooin Lee; Dong-Eun Kim; Kyung Bo Kim

Year: 2015

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Fundamental reaction pathway and free energy profile of proteasome inhibition by syringolin A (SylA)

Cocaine Esterase–Cocaine Binding Process and the Free Energy Profiles by Molecular Dynamics and Potential of Mean Force Simulations

Characterization of the Structures of Phosphodiesterase 10 Binding with Adenosine 3′,5′-Monophosphate and Guanosine 3′,5′-Monophosphate by Hybrid Quantum Mechanical/Molecular Mechanical Calculations

Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations

Determination of Two Structural Forms of Catalytic Bridging Ligand in Zinc−Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation

Novel human mPGES-1 inhibitors identified through structure-based virtual screening

Proteasome Inhibitors with Pyrazole Scaffolds from Structure-Based Virtual Screening

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Fundamental reaction pathway and free energy profile of proteasome inhibition by syringolin A (SylA)

Cocaine Esterase–Cocaine Binding Process and the Free Energy Profiles by Molecular Dynamics and Potential of Mean Force Simulations

Characterization of the Structures of Phosphodiesterase 10 Binding with Adenosine 3′,5′-Monophosphate and Guanosine 3′,5′-Monophosphate by Hybrid Quantum Mechanical/Molecular Mechanical Calculations

Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations

Determination of Two Structural Forms of Catalytic Bridging Ligand in Zinc−Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation

Novel human mPGES-1 inhibitors identified through structure-based virtual screening

Proteasome Inhibitors with Pyrazole Scaffolds from Structure-Based Virtual Screening