Yaxiong Sun

发表

Analysis of kinase inhibitor selectivity using a thermodynamics-based partition index.

A. Cheng, J. Eksterowicz, Stephanie D. Geuns-Meyer, 2010, Journal of medicinal chemistry.

Determination of solvation free energy using molecular dynamics with solute Cartesian mapping: An application to the solvation of 18‐crown‐6

Peter A. Kollman, P. Kollman, Yaxiong Sun, 1992 .

Protein asparagine deamidation prediction based on structures with machine learning methods

Lei Jia, Yaxiong Sun, Yaxiong Sun, 2017, PloS one.

Targeting a binding pocket within the trimer-of-hairpins: small-molecule inhibition of viral fusion.

N. Meanwell, D. Langley, C. Cianci, 2004, Proceedings of the National Academy of Sciences of the United States of America.

Fragment based drug discovery: practical implementation based on ¹⁹F NMR spectroscopy.

L. Poppe, J. B. Jordan, P. Schnier, 2012, Journal of medicinal chemistry.

Determination of Solvation Free Energy Using Molecular Dynamics with Solute Cartesian Mapping: An Application to the Solvation of 18‐Crown‐ 6.

P. Kollman, Yaxiong Sun, 1993 .

Are There Water-Bridge-Induced Hydrophilic Interactions?

P. Kollman, Yaxiong Sun, 1996 .

De novo prediction of p-glycoprotein-mediated efflux liability for druglike compounds.

Yaxiong Sun, H. Gunaydin, M. Weiss, 2013, ACS medicinal chemistry letters.

The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors.

Jiandong Zhang, R. Hungate, Meredith Williams, 2007, Bioorganic & medicinal chemistry letters.

One-pot microwave assisted preparation of pyrazoloquinazolinone libraries

Thomas E. Vasquez, C. Hulme, B. Chenera, 2004, Molecular diversity.

Design, synthesis, and biological evaluation of potent c-Met inhibitors.

Yuan Cheng, K. Rex, A. Coxon, 2008, Journal of medicinal chemistry.

QUANTITATION AND NATURE OF THE MACROCYCLIC EFFECT : K+ COMPLEXATION WITH 18-CROWN-6 AND PENTAGLYME

P. Kollman, Yaxiong Sun, 1995 .

Structure, Curie temperature, and magnetostriction of SmZn1−xMnx alloys

Yaxiong Sun, S. Cao, Wenmei Huang, 1996 .

ADAAPT: Amgen's data access, analysis, and prediction tools

Sung Jin Cho, Yaxiong Sun, William Harte, 2006, J. Comput. Aided Mol. Des..

Three-dimensional quantitative structure-activity relationships and activity predictions of human TRPV1 channel antagonists: comparative molecular field analysis and comparative molecular similarity index analysis of cinnamides.

V. Viswanadhan, Yaxiong Sun, M. H. Norman, 2007, Journal of Medicinal Chemistry.

Simulation of the solvation free energies for methane, ethane, and propane and corresponding amino acid dipeptides : a critical test of the bond-PMF correction, a new set of hydrocarbon parameters, and the gas phase-water hydrophobicity scale

Peter A. Kollman, David A. Pearlman, David C. Spellmeyer, 1992 .

Conformational sampling and ensemble generation by molecular dynamics simulations: 18‐Crown‐6 as a test case

Peter A. Kollman, P. Kollman, Yaxiong Sun, 1992 .

Knowledge-based approaches in the design and selection of compound libraries for drug discovery.

Christopher Hulme, Yaxiong Sun, Vellarkad N Viswanadhan, 2002, Current opinion in drug discovery & development.

FLAME: A Program to Flexibly Align Molecules

Sung Jin Cho, Yaxiong Sun, Yaxiong Sun, 2006, J. Chem. Inf. Model..

Visual exploration of structure–activity relationship using maximum common framework

Sung Jin Cho, Yaxiong Sun, Yaxiong Sun, 2008, J. Comput. Aided Mol. Des..

4-Thiazolidinones: novel inhibitors of the bacterial enzyme MurB.

H. T. Ho, M. Deshpande, W. Harte, 2000, Bioorganic & medicinal chemistry letters.

Hydrophobic solvation of methane and nonbond parameters of the TIP3P water model

Peter A. Kollman, Yaxiong Sun, P. Kollman, 1995, J. Comput. Chem..

Molecular Dynamics and Free Energy Perturbation Study of Spherand Complexation with Metal Ions Employing Additive and Nonadditive Force Fields

P. Kollman, J. Caldwell, Yaxiong Sun, 1995 .

FLAME: A Program to Flexibly Align Molecules.

Sung Jin Cho, Yaxiong Sun, Yaxiong Sun, 2006 .

Improving Docking Accuracy through Molecular Mechanics Generalized Born Optimization and Scoring.

Matthew R. Lee, Yaxiong Sun, 2007, Journal of chemical theory and computation.