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Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method.

Y. Sun, T. Hou, X. He, V. Man, and J. Wang. J. Comput. Chem., 44 (13): 1300-1311 (2023)

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Ning He

Hongxia He

Chunmao He

Xiaowen He

Hucang He

Other publications of authors with the same name

Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities.B. Ji, X. He, Y. Zhang, J. Zhai, V. Man, S. Liu, and J. Wang. J. Cheminformatics, 13 (1): 11 (2021)Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential.F. Han, D. Hao, X. He, L. Wang, T. Niu, and J. Wang. J. Chem. Inf. Model., 63 (21): 6608-6618 (November 2023)Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2.V. Man, X. He, F. Han, L. Cai, L. Wang, T. Niu, J. Zhai, B. Ji, J. Gao, and J. Wang. J. Chem. Inf. Model., 63 (4): 1351-1361 (February 2023)Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations.W. Yu, X. He, K. Vanommeslaeghe, and A. Jr.. J. Comput. Chem., 33 (31): 2451-2468 (2012)Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.X. He, V. Man, B. Ji, X. Xie, and J. Wang. J. Comput. Aided Mol. Des., 33 (1): 105-117 (2019)Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction.B. Ji, X. He, J. Zhai, Y. Zhang, V. Man, and J. Wang. Briefings Bioinform., (2021)In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor.Y. Zhang, X. He, J. Zhai, B. Ji, V. Man, and J. Wang. Briefings Bioinform., (2021)Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.Y. Sun, X. He, T. Hou, L. Cai, V. Man, and J. Wang. J. Comput. Chem., 44 (14): 1334-1346 (2023)Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method.Y. Sun, T. Hou, X. He, V. Man, and J. Wang. J. Comput. Chem., 44 (13): 1300-1311 (2023)Exact multiplicity and stability of solutions of second-order Neumann boundary value problem.H. Xing, H. Chen, and X. He. Appl. Math. Comput., (2014)

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Disambiguation of "He, Xibing"