M. Carmen Pérez Morales, Julieta V. Catalán, Victoriano Domingo, Martín Jaraíz, M. Mar Herrador, José F. Quílez del Moral, José‐Luis López‐Pérez and Alejandro F. Barrero

Chemistry A European J, 2013, 19, 6598
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Branching Out from the Bisabolyl Cation. Unifying Mechanistic Pathways to Barbatene, Bazzanene, Chamigrene, Chamipinene, Cumacrene, Cuprenene, Dunniene, Isobazzanene, Iso-γ-bisabolene, Isochamigrene, Laurene, Microbiotene, Sesquithujene, Sesquisabinene, Thujopsene, Trichodiene, and Widdradiene Sesquiterpenes

Young J. Hong and Dean J. Tantillo

J. Am. Chem. Soc., 2014, 136, 2450
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Cyclization mechanism of monoterpenes catalyzed by monoterpene synthases in dipterocarpaceae

Xiaoyun Lu, Jie Bai, Zunzhe Tian, Congyu Li, Nida Ahmed, Xiaonan Liu, Jian Cheng, Lina Lu, Jing Cai, Huifeng Jiang and Wen Wang

Synthetic and Systems Biotechnology, 2024, 9, 11
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Enzymatic control of product distribution in terpene synthases: insights from multiscale simulations

Keren Raz, Shani Levi, Prashant Kumar Gupta and Dan Thomas Major

Current Opinion in Biotechnology, 2020, 65, 248
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A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry

Shani Zev, Prashant Kumar Gupta, Efrat Pahima and Dan Thomas Major

J. Chem. Theory Comput., 2022, 18, 167
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Predicting Productive Binding Modes for Substrates and Carbocation Intermediates in Terpene Synthases—Bornyl Diphosphate Synthase As a Representative Case

Terrence E. O’Brien, Steven J. Bertolani, Yue Zhang, Justin B. Siegel and Dean J. Tantillo

ACS Catal., 2018, 8, 3322
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Stability trends in carbocation intermediates stemming from germacrene A and hedycaryol

Naziha Tarannam, Prashant Kumar Gupta, Shani Zev and Dan Thomas Major

Beilstein J. Org. Chem., 2024, 20, 1189
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Interfacial Water Mediates Oligomerization Pathways of Monoterpene Carbocations

Shinnosuke Ishizuka, Akira Matsugi, Tetsuya Hama and Shinichi Enami

J. Phys. Chem. Lett., 2020, 11, 67
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Biosynthesis of Lycosantalonol, a cis-Prenyl Derived Diterpenoid

Jiachen Zi, Yuki Matsuba, Young J. Hong, Alana J. Jackson, Dean J. Tantillo, Eran Pichersky and Reuben J. Peters

J. Am. Chem. Soc., 2014, 136, 16951
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Full Collision Energy Ramp-MS2 Spectrum in Structural Analysis Relying on MS/MS

Pengwei Guan, Wenjing Liu, Yan Cao, Huiting Tang, Huixia Huo, Jian-Bo Wan, Xue Qiao, Pengfei Tu, Jun Li and Yuelin Song

Anal. Chem., 2021, 93, 15381
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Dynamic behavior of rearranging carbocations – implications for terpene biosynthesis

Stephanie R Hare and Dean J Tantillo

Beilstein J. Org. Chem., 2016, 12, 377
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Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining

Henry B. Wedler, Ryan P. Pemberton, Valère Lounnas, Gert Vriend, Dean J. Tantillo and Selina C. Wang

J Mol Model, 2015, 21
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Discovering Monoterpene Catalysis Inside Nanocapsules with Multiscale Modeling and Experiments

Efrat Pahima, Qi Zhang, Konrad Tiefenbacher and Dan T. Major

J. Am. Chem. Soc., 2019, 141, 6234
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The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol

Keren Raz, Ronja Driller, Nicole Dimos, Marion Ringel, Thomas Brück, Bernhard Loll and Dan Thomas Major

J. Am. Chem. Soc., 2020, 142, 21562
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Analogies between Synthetic and Biosynthetic Reactions in Which [1,2]-Alkyl Shifts Are Combined with Other Events: Dyotropic, Schmidt, and Carbocation Rearrangements

Osvaldo Gutierrez and Dean J. Tantillo

J. Org. Chem., 2012, 77, 8845
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The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface

Matthew R. Siebert, Jiaxu Zhang, Srirangam V. Addepalli, Dean J. Tantillo and William L. Hase

J. Am. Chem. Soc., 2011, 133, 8335
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QM/MM study of the taxadiene synthase mechanism

Jeaphianne P. M. van Rijn, Andrés M. Escorcia and Walter Thiel

J Comput Chem, 2019, 40, 1902
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Controlling Monoterpene Isomerization by Guiding Challenging Carbocation Rearrangement Reactions in Engineered Squalene‐Hopene Cyclases

Julian Ludwig, Christian Curado‐Carballada, Stephan C. Hammer, Andreas Schneider, Svenja Diether, Nico Kress, Sergi Ruiz‐Barragán, Sílvia Osuna and Bernhard Hauer

Angewandte Chemie, 2024, 136
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Caryolene-forming carbocation rearrangements

Quynh Nhu N Nguyen and Dean J Tantillo

Beilstein J. Org. Chem., 2013, 9, 323
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Catalytic control in terpenoid cyclases: multiscale modeling of thermodynamic, kinetic, and dynamic effects

Dan Thomas Major, Yehoshua Freud and Michal Weitman

Current Opinion in Chemical Biology, 2014, 21, 25
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Terpenoids with Special Pharmacological Significance: A Review

Rolf Jaeger and Eckehard Cuny

Natural Product Communications, 2016, 11
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DFT Study on the Biosynthesis of Verrucosane Diterpenoids and Mangicol Sesterterpenoids: Involvement of Secondary-Carbocation-Free Reaction Cascades

Hajime Sato, Bi-Xiao Li, Taisei Takagi, Chao Wang, Kazunori Miyamoto and Masanobu Uchiyama

JACS Au, 2021, 1, 1231
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Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase

Mudit Dixit, Michal Weitman, Jiali Gao and Dan T. Major

ACS Catal., 2017, 7, 812
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Electrostatic Control of Chemistry in Terpene Cyclases

Dan T. Major

ACS Catal., 2017, 7, 5461
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Engineering cellular dephosphorylation boosts (+)-borneol production in yeast

Haiyan Zhang, Peng Cai, Juan Guo, Jiaoqi Gao, Linfeng Xie, Ping Su, Xiaoxin Zhai, Baolong Jin, Guanghong Cui, Yongjin J. Zhou and Luqi Huang

Acta Pharmaceutica Sinica B, 2025, 15, 1171
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Multiscale Quantum‐Classical Simulations of Enzymes

Dvir Doron, Michal Weitman, Alexandra Vardi‐Kilshtain, Asaf Azuri, Hamutal Engel and Dan T. Major

Israel Journal of Chemistry, 2014, 54, 1108
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Identification of amino acid networks governing catalysis in the closed complex of class I terpene synthases

Patrick Schrepfer, Alexander Buettner, Christian Goerner, Michael Hertel, Jeaphianne van Rijn, Frank Wallrapp, Wolfgang Eisenreich, Volker Sieber, Robert Kourist and Thomas Brück

Proc. Natl. Acad. Sci. U.S.A., 2016, 113
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Structural and Chemical Biology of Terpenoid Cyclases

David W. Christianson

Chem. Rev., 2017, 117, 11570
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Mechanistic investigations on multiproduct β-himachalene synthase from Cryptosporangium arvum

Jan Rinkel and Jeroen S Dickschat

Beilstein J. Org. Chem., 2019, 15, 1008
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How Many Secondary Carbocations Are Involved in the Biosynthesis of Avermitilol?

Young J. Hong and Dean J. Tantillo

Org. Lett., 2011, 13, 1294
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Structure of 2-Methylisoborneol Synthase from Streptomyces coelicolor and Implications for the Cyclization of a Noncanonical C-Methylated Monoterpenoid Substrate

Mustafa Köksal, Wayne K. W. Chou, David E. Cane and David W. Christianson

Biochemistry, 2012, 51, 3011
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EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes

Susanta Das, Mor Shimshi, Keren Raz, Neta Nitoker Eliaz, Anil Ranu Mhashal, Tamar Ansbacher and Dan T. Major

J. Chem. Theory Comput., 2019, 15, 5116
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Computational Prediction and Experimental Validation of a Bridged Cation Intermediate in Akanthomycin Biosynthesis

Cooper S. Jamieson, Masao Ohashi, K. N. Houk and Yi Tang

J. Am. Chem. Soc., 2022, 144, 5280
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Molecular dynamics study of taxadiene synthase catalysis

Andrés M. Escorcia, Jeaphianne P. M. van Rijn, Gui‐Juan Cheng, Patrick Schrepfer, Thomas B. Brück and Walter Thiel

J Comput Chem, 2018, 39, 1215
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Rapid Route-Finding for Bifurcating Organic Reactions

Sanha Lee and Jonathan M. Goodman

J. Am. Chem. Soc., 2020, 142, 9210
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Changes in Charge Distribution, Molecular Volume, Accessible Surface Area and Electronic Structure along the Reaction Coordinate for a Carbocationic Triple Shift Rearrangement of Relevance to Diterpene Biosynthesis

Young J. Hong, Robert Ponec and Dean J. Tantillo

J. Phys. Chem. A, 2012, 116, 8902
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New types of 'combined' pericyclic reactions

Tatyana V Magdesieva

Russ. Chem. Rev., 2013, 82, 228
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Post-transition State Bifurcations in Reactions That Form Pimarenyl Cation Diastereomers─Implications for Terpene Biosynthesis

Yumeng Cao, Wang-Yeuk Kong and Dean J. Tantillo

J. Am. Chem. Soc., 2025, 147, 41160
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Inherent dynamical preferences in carbocation rearrangements leading to terpene natural products

Ryan P. Pemberton, Young J. Hong and Dean J. Tantillo

Pure and Applied Chemistry, 2013, 85, 1949
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Effect of Isotopically Sensitive Branching on Product Distribution for Pentalenene Synthase: Support for a Mechanism Predicted by Quantum Chemistry

Liansuo Zu, Meimei Xu, Michael W. Lodewyk, David E. Cane, Reuben J. Peters and Dean J. Tantillo

J. Am. Chem. Soc., 2012, 134, 11369
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Controlling Monoterpene Isomerization by Guiding Challenging Carbocation Rearrangement Reactions in Engineered Squalene‐Hopene Cyclases

Julian Ludwig, Christian Curado‐Carballada, Stephan C. Hammer, Andreas Schneider, Svenja Diether, Nico Kress, Sergi Ruiz‐Barragán, Sílvia Osuna and Bernhard Hauer

Angew Chem Int Ed, 2024, 63
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The Taxadiene-Forming Carbocation Cascade

Young J. Hong and Dean J. Tantillo

J. Am. Chem. Soc., 2011, 133, 18249
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Memory Effects in Carbocation Rearrangements: Structural and Dynamic Study of the Norborn-2-en-7-ylmethyl-X Solvolysis Case

Giovanni Ghigo, Andrea Maranzana and Glauco Tonachini

J. Org. Chem., 2013, 78, 9041
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Post-transition state bifurcations gain momentum – current state of the field

Stephanie R. Hare and Dean J. Tantillo

Pure and Applied Chemistry, 2017, 89, 679
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Integrative geno-metabolomics of tenasserim turmeric ( Curcuma candida (Wall.) Techapr. & Škorničk.) with insights into volatile biosynthesis across the turmeric genus

Pantamith Rattanakrajang, Rossarin Tansawat, Pornpimon Wongsuwan, Nattapon Nopporncharoenkul, Supaart Sirikantaramas and Suchada Sukrong

Comput Struct Biotechnol J, 2025, 27, 4682
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Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome

Nicole G. H. Leferink, Kara E. Ranaghan, Vijaykumar Karuppiah, Andrew Currin, Marc W. van der Kamp, Adrian J. Mulholland and Nigel S. Scrutton

ACS Catal., 2018, 8, 3780
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