| Structural Survey of Zinc Containing Proteins and the Development of the Zinc AMBER Force Field (ZAFF) MB Peters, Y Yang, B Wang, L Füsti-Molnár, MN Weaver, KM Merz Jr Journal of chemical theory and computation 6 (9), 2935, 2010 | 452 | 2010 |
| Assessment of the ‘6–31+ G**+ LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and … Y Yang, MN Weaver, KM Merz Jr The journal of physical chemistry. A 113 (36), 9843, 2009 | 372 | 2009 |
| Photosensitized oxidative deprotection of oximes to their corresponding carbonyl compounds by platinum (II) terpyridyl acetylide complex Y Yang, D Zhang, LZ Wu, B Chen, LP Zhang, CH Tung The Journal of Organic Chemistry 69 (14), 4788-4791, 2004 | 77 | 2004 |
| A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer F Di Natale, H Bhatia, TS Carpenter, C Neale, S Kokkila-Schumacher, ... Proceedings of the International Conference for High Performance Computing …, 2019 | 63 | 2019 |
| Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins HI Ingólfsson, C Neale, TS Carpenter, R Shrestha, CA López, TH Tran, ... Proceedings of the National Academy of Sciences 119 (1), e2113297119, 2022 | 60 | 2022 |
| Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap Y Yang, FC Lightstone, SE Wong Expert Opinion on Drug Discovery, 1-11, 2013 | 58 | 2013 |
| Catalytic mechanism of aromatic prenylation by NphB Y Yang, Y Miao, B Wang, G Cui, KM Merz Jr Biochemistry 51 (12), 2606-2618, 2012 | 40 | 2012 |
| Understanding a Substrate’s Product Regioselectivity in a Family of Enzymes: A Case Study of Acetaminophen Binding in Cytochrome P450s Y Yang, SE Wong, FC Lightstone PLOSOne, 2014 | 29 | 2014 |
| Carbonic anhydrase mimics for enhanced CO2 absorption in an amine-based capture solvent R Kelsey, D Miller, S Parkin, K Liu, J Remias, Y Yang, F Lightstone, K Liu, ... Dalton Transactions, 2016 | 27 | 2016 |
| Accelerators for classical molecular dynamics simulations of biomolecules D Jones, JE Allen, Y Yang, WF Drew Bennett, M Gokhale, N Moshiri, ... Journal of chemical theory and computation 18 (7), 4047-4069, 2022 | 24 | 2022 |
| Membrane interactions of the globular domain and the hypervariable region of KRAS4b define its unique diffusion behavior D Goswami, D Chen, Y Yang, PR Gudla, J Columbus, K Worthy, M Rigby, ... Elife 9, e47654, 2020 | 24 | 2020 |
| Discovery of small-molecule inhibitors of SARS-CoV-2 proteins using a computational and experimental pipeline EY Lau, OA Negrete, WFD Bennett, BJ Bennion, M Borucki, F Bourguet, ... Frontiers in Molecular Biosciences 8, 678701, 2021 | 22 | 2021 |
| Insights into the mechanistic dichotomy of the protein farnesyltransferase peptide substrates CVIM and CVLS Y Yang, B Wang, MN Ucisik, G Cui, CA Fierke, KM Merz Jr Journal of the American Chemical Society 134 (2), 820-823, 2012 | 18 | 2012 |
| Finding a Needle in the Haystack: Computational Modeling of Mg2+ Binding in the Active Site of Protein Farnesyltransferase Y Yang, DK Chakravorty, KM Merz Jr Biochemistry 49 (44), 9658-9666, 2010 | 18 | 2010 |
| The role of molecular dynamics potential of mean force calculations in the investigation of enzyme catalysis Y Yang, L Pan, FC Lightstone, KM Merz Jr Methods in enzymology 577, 1-29, 2016 | 16 | 2016 |
| High-throughput virtual screening of small molecule inhibitors for SARS-CoV-2 protein targets with deep fusion models GA Stevenson, D Jones, H Kim, WFD Bennett, BJ Bennion, M Borucki, ... Proceedings of the International Conference for High Performance Computing …, 2021 | 12 | 2021 |
| Assessment of the CCSD and CCSD (T) coupled-cluster methods in calculating heats of formation for Zn complexes MN Weaver, Y Yang, KM Merz Jr The Journal of Physical Chemistry A 113 (37), 10081-10088, 2009 | 12 | 2009 |
| Origin of Product Selectivity in a Prenyl Transfer Reaction from the Same Intermediate: Exploration of Multiple FtmPT1 Catalyzed Prenyl Transfer Pathways L Pan, Y Yang, KM Merz Biochemistry, 2014 | 8 | 2014 |
| Mechanism of formation of the nonstandard product in the prenyltransferase reaction of the G115T mutant of FtmPT1: a case of reaction dynamics calling the shots? LL Pan, LF Song, Y Miao, Y Yang, KM Merz Jr Biochemistry 56 (24), 2995-3007, 2017 | 6 | 2017 |
| Structural control of nonnative ligand binding in engineered mutants of phosphoenolpyruvate carboxykinase HYH Tang, DS Shin, GL Hura, Y Yang, X Hu, FC Lightstone, MD McGee, ... Biochemistry 57 (48), 6688-6700, 2018 | 3 | 2018 |
Kenneth M. Merz Jr.University Distinguished Professor and Joseph Zichis Chair in Chemistry, Michigan State UniversityVerified email at msu.edu
