Junmei Wang

发表

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations

Tingjun Hou, Huiyong Sun, Peng Tao, 2021, J. Chem. Inf. Model..

Additional file 1 of Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities

Shuhan Liu, Beihong Ji, Xibing He, 2021 .

Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities

Shuhan Liu, Beihong Ji, Xibing He, 2021, Journal of Cheminformatics.

Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction

Beihong Ji, Xibing He, Junmei Wang, 2021, Briefings Bioinform..

Chapter 5 Recent Advances on in silico ADME Modeling

Junmei Wang, Junmei Wang, Tingjun Hou, 2009 .

Application of genetic algorithm to the QSAR research of pyrrolobenzothiazepinones and pyrrolobenzoxazepinones-novel and specific non-nucleoside HIV-1 reverse transcription inhibitors

Junmei Wang, Youyong Li, Junmei Wang, 1998 .

Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models

Xiaojie Xu, Junmei Wang, Junmei Wang, 2006 .

Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design.

Piotr Cieplak, Irwin D Kuntz, Shuanghong Huo, 2002, Journal of medicinal chemistry.

ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints.

Sheng Tian, Jian Zhang, Junmei Wang, 2011, Molecular pharmaceutics.

High-resolution crystal structure of the human CB1 cannabinoid receptor

Jie Yin, Junmei Wang, Junmei Wang, 2016, Nature.

Applications of genetic algorithms on the structure–activity correlation study of a group of non-nucleoside HIV-1 inhibitors

Junmei Wang, Tingjun Hou, X. J. Xu, 1999 .

ADME Evaluation in Drug Discovery. Part 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property‐Based Rules?

Wei Zhang, Xiaojie Xu, Junmei Wang, 2007 .

Development of polarizable models for molecular mechanical calculations II: induced dipole models significantly improve accuracy of intermolecular interaction energies.

Jie Li, Ray Luo, Piotr Cieplak, 2011, The journal of physical chemistry. B.

Development of polarizable models for molecular mechanical calculations. 3. Polarizable water models conforming to Thole polarization screening schemes.

Ray Luo, Piotr Cieplak, Qin Cai, 2012, The journal of physical chemistry. B.

Development of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.

Jie Li, Ray Luo, Piotr Cieplak, 2012, The journal of physical chemistry. B.

3D-QSAR studies of arylpyrazole antagonists of cannabinoid receptor subtypes CB1 and CB2. A combined NMR and CoMFA approach.

Qian Liu, Xiang-Qun Xie, Junmei Wang, 2006, Journal of medicinal chemistry.

Continuum polarizable force field within the Poisson-Boltzmann framework.

Ray Luo, Junmei Wang, Junmei Wang, 2008, The journal of physical chemistry. B.

Prediction of Protein Structural Class Based on ReliefF-SVM

Xianfang Wang, Junmei Wang, Yue Zhang, 2017 .

Fast approaches for molecular polarizability calculations.

Xiang-Qun Xie, Xiaojie Xu, Junmei Wang, 2007, The journal of physical chemistry. A.

Application of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization.

Junmei Wang, Junmei Wang, Tingjun Hou, 2011, Journal of chemical theory and computation.

Theoretical studies on force titration of amino-group-terminated self-assembled monolayers

Xiaojie Xu, Junmei Wang, Hua Zhang, 1998 .

Amber 2015, University of California, San Francisco

Holger Gohlke, Ray Luo, Adrian E. Roitberg, 2015 .

Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.

Jie Li, Ray Luo, Piotr Cieplak, 2011, The journal of physical chemistry. B.

Polarization effects in molecular mechanical force fields

Piotr Cieplak, François-Yves Dupradeau, Yong Duan, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Recent developments of in silico predictions of oral bioavailability.

Huidong Yu, Jingyu Zhu, Junmei Wang, 2011, Combinatorial chemistry & high throughput screening.

Structure – ADME relationship : still a long way to go ?

Junmei Wang, Junmei Wang, Tingjun Hou, 2008 .

Advances in computationally modeling human oral bioavailability.

Tingjun Hou, Junmei Wang, Junmei Wang, 2015, Advanced drug delivery reviews.

Recent advances in computational prediction of drug absorption and permeability in drug discovery.

Wei Zhang, Xiaojie Xu, Wei Wang, 2006, Current medicinal chemistry.