Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?
You, Wanli, Tang, Zhiye, Chang, Chia-en A
Published in Journal of chemical theory and computation (09.04.2019)
Published in Journal of chemical theory and computation (09.04.2019)
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Discovery of antimicrobial agent targeting tryptophan synthase
Bosken, Yuliana K., Ai, Rizi, Hilario, Eduardo, Ghosh, Rittik K., Dunn, Michael F., Kan, Shih‐Hsin, Niks, Dimitri, Zhou, Huanbin, Ma, Wenbo, Mueller, Leonard J., Fan, Li, Chang, Chia‐En A.
Published in Protein science (01.02.2022)
Published in Protein science (01.02.2022)
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Ligand configurational entropy and protein binding
Chang, Chia-en A, Chen, Wei, Gilson, Michael K
Published in Proceedings of the National Academy of Sciences - PNAS (30.01.2007)
Published in Proceedings of the National Academy of Sciences - PNAS (30.01.2007)
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Mechanisms of Enhanced Catalysis in Enzyme-DNA Nanostructures Revealed through Molecular Simulations and Experimental Analysis
Gao, Yingning, Roberts, Christopher C., Toop, Aaron, Chang, Chia-en A., Wheeldon, Ian
Published in Chembiochem : a European journal of chemical biology (03.08.2016)
Published in Chembiochem : a European journal of chemical biology (03.08.2016)
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Ligand Binding Pathways and Conformational Transitions of the HIV Protease
Miao, Yinglong, Huang, Yu-ming M, Walker, Ross C, McCammon, J. Andrew, Chang, Chia-en A
Published in Biochemistry (Easton) (06.03.2018)
Published in Biochemistry (Easton) (06.03.2018)
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Binding Kinetics Toolkit for Analyzing Transient Molecular Conformations and Computing Free Energy Landscapes
Ruzmetov, Talant, Montes, Ruben, Sun, Jianan, Chen, Si-Han, Tang, Zhiye, Chang, Chia-en A.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.11.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.11.2022)
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Key Amino Acid Residues of Mitochondrial Transcription Factor A Synergize with Abasic (AP) Site Dynamics To Facilitate AP-Lyase Reactions
Zhao, Wenxin, Xu, Wenyan, Tang, Jin, Kaushik, Shivansh, Chang, Chia-En A., Zhao, Linlin
Published in ACS chemical biology (19.05.2023)
Published in ACS chemical biology (19.05.2023)
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Inhibiting Matrix Metalloproteinase‑2 Activation by Perturbing Protein–Protein Interactions Using a Cyclic Peptide
Sarkar, Priyanka, Li, Zhonghan, Ren, Wendan, Wang, Siwen, Shao, Shiqun, Sun, Jianan, Ren, Xiaodong, Perkins, Nicole G, Guo, Zhili, Chang, Chia-En A, Song, Jikui, Xue, Min
Published in Journal of medicinal chemistry (09.07.2020)
Published in Journal of medicinal chemistry (09.07.2020)
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