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Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

H. Sun, S. Tian, S. Zhou, Y. Li, D. Li, L. Xu, M. Shen, P. Pan, and T. Hou. Scientific Reports, (2015)
DOI: 10.1038/srep08457

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Changbao Hou

Bo Hou

Lei Hou

Ming Hou

Lijian Hou

Other publications of authors with the same name

Molecular docking studies of a group of hydroxamate inhibitors with gelatinase-A by molecular dynamics.T. Hou, W. Zhang, and X. Xu. J. Comput. Aided Mol. Des., 16 (1): 27-41 (2002)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)From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery.Z. Wu, J. Chen, Y. Li, Y. Deng, H. Zhao, C. Hsieh, and T. Hou. J. Chem. Inf. Model., 63 (24): 7617-7627 (December 2023)On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate.H. Chen, Y. Guo, S. Ye, J. Zhang, H. Zhang, N. Liu, R. Zhou, T. Hou, H. Xia, Y. Kang and 1 other author(s). J. Chem. Inf. Model., 63 (16): 5232-5243 (August 2023)Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring.W. Ye, C. Shen, G. Xiong, J. Ding, A. Lu, T. Hou, and D. Cao. J. Chem. Inf. Model., 60 (9): 4216-4230 (2020)Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis.L. Fu, L. Liu, Z. Yang, P. Li, J. Ding, Y. Yun, A. Lu, T. Hou, and D. Cao. J. Chem. Inf. Model., 60 (1): 63-76 (2020)ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction.J. Wu, J. Wang, Z. Wu, S. Zhang, Y. Deng, Y. Kang, D. Cao, C. Hsieh, and T. Hou. J. Chem. Inf. Model., 62 (23): 5975-5987 (2022)farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB(GB)SA methods.Z. Wang, X. Wang, Y. Li, T. Lei, E. Wang, D. Li, Y. Kang, F. Zhu, and T. Hou. Bioinform., 35 (10): 1777-1779 (2019)DeepChargePredictor: a web server for predicting QM-based atomic charges via state-of-the-art machine-learning algorithms.J. Wang, H. Sun, J. Chen, D. Jiang, Z. Wang, Z. Wu, X. Chen, D. Cao, and T. Hou. Bioinform., 37 (22): 4255-4257 (November 2021)

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Disambiguation of "Hou, Tingjun"

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Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

Please choose a person to relate this publication to

Changbao Hou

Bo Hou

Lei Hou

Ming Hou

Lijian Hou

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Hou, Tingjun"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

Please choose a person to relate this publication to

Changbao Hou

Bo Hou

Lei Hou

Ming Hou

Lijian Hou

Other publications of authors with the same name

Disambiguation

copy delete add this publication to your clipboard
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history of this post
URL
DOI
BibTeX
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APA
Chicago
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Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations