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Journal of Computational Chemistry|August 12, 2016
Calculating protein-ligand binding affinities with MMPBSA: Method and error analysisChanghao Wang, Peter H Nguyen, Kevin Pham, et al.Proteins|April 15, 2011
Virtual screening using molecular simulationsTianyi Yang, Johnny C Wu, Chunli Yan, et al.Scientific Reports|January 12, 2017
Crystal Structure of StnA for the Biosynthesis of Antitumor Drug Streptonigrin Reveals a Unique Substrate Binding ModeTianle Qian, Jing Wo, Yan Zhang, et al.Fundamental Research|June 18, 2025
Role of artificial intelligence in revolutionizing drug discoveryAshfaq Ur Rehman, Mingyu Li, Binjian Wu, et al.ACS Catalysis|August 25, 2023
Engineering Embden-Meyerhof-Parnas Glycolysis to Generate Noncanonical Reducing PowerEdward King, Youtian Cui, Derek Aspacio, et al.The Journal of Physical Chemistry. B|June 30, 2006
New-generation amber united-atom force fieldLijiang Yang, Chun-Hu Tan, Meng-Juei Hsieh, et al.Chemical Communications (Cambridge, England)|December 21, 2019
A 2,3-dialkoxynaphthalene-based naphthocageSong-Bo Lu, Hongxin Chai, Jas S Ward, et al.Expert Opinion on Drug Discovery|January 30, 2023
Computational approaches for the design of modulators targeting protein-protein interactionsAshfaq Ur Rehman, Beenish Khurshid, Yasir Ali, et al.Nature Communications|November 26, 2022
Orthogonal glycolytic pathway enables directed evolution of noncanonical cofactor oxidaseEdward King, Sarah Maxel, Yulai Zhang, et al.Journal of Computational Chemistry|October 4, 2005
The Amber biomolecular simulation programsDavid A Case, Thomas E Cheatham, Tom Darden, et al.Pageof 15