Lid Closure Mechanism of Yarrowia lipolytica Lipase in Methanol Investigated by Molecular Dynamics Simulation. - Yang Jiang 004; Lingli Li; Haiyang Zhang 003; Wei Feng; Tianwei Tan (J. Chem. Inf. Model., 2014)

Refined Dummy Atom Model of Mg2+ by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy. - Yang Jiang 004; Haiyang Zhang 003; Wei Feng; Tianwei Tan (J. Chem. Inf. Model., 2015)

Comparative Assessment of Computational Methods for Free Energy Calculations of Ionic Hydration. - Haiyang Zhang 003; Yang Jiang 004; Hai Yan; Ziheng Cui; Chunhua Yin (J. Chem. Inf. Model., 2017)

Force Field Benchmark of Amino Acids. 2. Partition Coefficients between Water and Organic Solvents. - Haiyang Zhang 003; Yang Jiang 004; Ziheng Cui; Chunhua Yin (J. Chem. Inf. Model., 2018)

Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models. - Haiyang Zhang 003; Chunhua Yin; Yang Jiang 004; David van der Spoel (J. Chem. Inf. Model., 2018)

Developing and Assessing Nonbonded Dummy Models of Magnesium Ion with Different Hydration Free Energy References. - Jiarong Peng; Yongguang Zhang; Yang Jiang 004; Haiyang Zhang 003 (J. Chem. Inf. Model., 2021)

Rational Design of Nonbonded Point Charge Models for Divalent Metal Cations with Lennard-Jones 12-6 Potential. - Yongguang Zhang; Yang Jiang 004; Jiarong Peng; Haiyang Zhang 003 (J. Chem. Inf. Model., 2021)

Rational Design of Nonbonded Point Charge Models for Highly Charged Metal Cations with Lennard-Jones 12-6 Potential. - Yongguang Zhang; Yang Jiang 004; Yejie Qiu; Haiyang Zhang 003 (J. Chem. Inf. Model., 2021)

It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugs. - Yang Jiang 004; Charlotte M. Deane; Garrett M. Morris; Edward P. O'Brien (PLoS Comput. Biol., 2024)