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Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

https://doi.org/10.1039/c3sc53293c
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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1099-1026(199603)11:2<81::aid-ffj553>3.0.co;2-8openalex-snapshot
Constituents of the BrazilianCangerana Oil
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inferredcites →https://doi.org/10.1002/anie.201302886openalex-snapshot
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inferredcites →https://doi.org/10.1002/cbic.201300329openalex-snapshot
Volatile Terpenes from Actinomycetes: A Biosynthetic Study Correlating Chemical Analyses to Genome Data
inferredcites →https://doi.org/10.1002/chem.201301018openalex-snapshot
Theoretical and Experimental Analysis of the Reaction Mechanism of MrTPS2, a Triquinane‐Forming Sesquiterpene Synthase from Chamomile
inferredcites →https://doi.org/10.1002/jcc.23481openalex-snapshot
Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method
inferredcites →https://doi.org/10.1002/poc.1320openalex-snapshot
Recent excursions to the borderlands between the realms of concerted and stepwise: carbocation cascades in natural products biosynthesis
inferredcites →https://doi.org/10.1007/3-540-48146-x_2openalex-snapshot
Cyclization Enzymes in the Biosynthesis of Monoterpenes, Sesquiterpenes, and Diterpenes
inferredcites →https://doi.org/10.1007/bf01953776openalex-snapshot
Chemical studies of marine invertebrates. XXXVIII.Δ 9(15)-africanene, a new sesquiterpene hydrocarbon fromSinularia polydactyla (Coelenterata, Octocorallia, Alcyonaceae)
inferredcites →https://doi.org/10.1007/s11172-006-0381-1openalex-snapshot
Energy barriers to degenerate rearrangements of long-lived carbocations: Quantum chemical calculations vs. experiment
inferredcites →https://doi.org/10.1016/0031-9422(79)80204-6openalex-snapshot
Senoxyden, ein neuer sesquiterpen-kohlenwasserstoff aus Senecio oxyodontus
inferredcites →https://doi.org/10.1016/0040-4020(59)80055-7openalex-snapshot
Stereochemical implications in sesquiterpene biogenesis
inferredcites →https://doi.org/10.1016/0040-4020(76)88019-2openalex-snapshot
Structural isomerism of mono- and sesquiterpenoid skeletons
inferredcites →https://doi.org/10.1016/0898-5529(90)90068-jopenalex-snapshot
The ICAR program: Computer-assisted investigation of carbocationic rearrangements
inferredcites →https://doi.org/10.1016/j.bse.2011.05.018openalex-snapshot
A new rare asteriscane sesquiterpene and other related derivatives from the Hainan aeolid nudibranch Phyllodesmium magnum
inferredcites →https://doi.org/10.1016/j.cbpa.2007.12.008openalex-snapshot
Unearthing the roots of the terpenome
inferredcites →https://doi.org/10.1016/s0003-9861(03)00347-3openalex-snapshot
Alternative termination chemistries utilized by monoterpene cyclases: chimeric analysis of bornyl diphosphate, 1,8-cineole, and sabinene synthases
inferredcites →https://doi.org/10.1016/s0040-4039(01)80023-xopenalex-snapshot
Total synthesis of “(±)-senoxydene”
inferredcites →https://doi.org/10.1021/ar00072a001openalex-snapshot
The path of chemical reactions - the IRC approach
inferredcites →https://doi.org/10.1021/ar00115a005openalex-snapshot
Isoprenoid biosynthesis. Stereochemistry of the cyclization of allylic pyrophosphates
inferredcites →https://doi.org/10.1021/ar900013popenalex-snapshot
Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States
inferredcites →https://doi.org/10.1021/ar950140ropenalex-snapshot
Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
inferredcites →https://doi.org/10.1021/bi0622524openalex-snapshot
X-ray Crystal Structure of Aristolochene Synthase from Aspergillus terreus and Evolution of Templates for the Cyclization of Farnesyl Diphosphate,
inferredcites →https://doi.org/10.1021/ci00023a024openalex-snapshot
Investigation of Carbocationic Rearrangements by the ICAR Program
inferredcites →https://doi.org/10.1021/cr00081a004openalex-snapshot
Biosynthesis and catabolism of monoterpenoids
inferredcites →https://doi.org/10.1021/cr00105a002openalex-snapshot
Enzymic formation of sesquiterpenes
inferredcites →https://doi.org/10.1021/cr050286wopenalex-snapshot
Structural Biology and Chemistry of the Terpenoid Cyclases
inferredcites →https://doi.org/10.1021/cr200106vopenalex-snapshot
Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
inferredcites →https://doi.org/10.1021/j100377a021openalex-snapshot
Reaction path following in mass-weighted internal coordinates
inferredcites →https://doi.org/10.1021/ja00141a009openalex-snapshot
Rearrangement of (-)-.beta.-Caryophyllene. A Product Analysis and Force Field Study
inferredcites →https://doi.org/10.1021/ja058031nopenalex-snapshot
Theoretical Studies on Farnesyl Cation Cyclization: Pathways to Pentalenene
inferredcites →https://doi.org/10.1021/ja072447eopenalex-snapshot
16-Aza-ent-beyerane and 16-Aza-ent-trachylobane: Potent Mechanism-Based Inhibitors of Recombinant ent-Kaurene Synthase from Arabidopsis thaliana
inferredcites →https://doi.org/10.1021/ja3043245openalex-snapshot
Effect of Isotopically Sensitive Branching on Product Distribution for Pentalenene Synthase: Support for a Mechanism Predicted by Quantum Chemistry
inferredcites →https://doi.org/10.1021/ja408966topenalex-snapshot
A Cytochrome P450 Serves as an Unexpected Terpene Cyclase during Fungal Meroterpenoid Biosynthesis
inferredcites →https://doi.org/10.1021/ja4106489openalex-snapshot
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…
inferredcites →https://doi.org/10.1021/ja9714245openalex-snapshot
Computational Investigations of Carbenium Ion Reactions Relevant to Sterol Biosynthesis
inferredcites →https://doi.org/10.1021/jo401146kopenalex-snapshot
Mechanistic Diversity in Thermal Fragmentation Reactions: A Computational Exploration of CO and CO2 Extrusions from Five-Membered Rings
inferredcites →https://doi.org/10.1021/jo971984mopenalex-snapshot
Solvolysis of Caryophyllen-8β-yl Derivatives: Biomimetic Rearrangement−Cyclization to 12-Nor-8α-presilphiperfolan-9β-ol
inferredcites →https://doi.org/10.1021/jp056965sopenalex-snapshot
Nonclassical Carbocations as C−H Hydrogen Bond Donors
inferredcites →https://doi.org/10.1021/jp061149lopenalex-snapshot
Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted Analogues
inferredcites →https://doi.org/10.1021/np980424vopenalex-snapshot
Sesquiterpenes from Lippia integrifolia Essential Oil
inferredcites →https://doi.org/10.1021/ol801898vopenalex-snapshot
Prediction of a New Pathway to Presilphiperfolanol
inferredcites →https://doi.org/10.1023/a:1012328407347openalex-snapshot
Acid-Catalyzed Rearrangements of (-)-Thujopsene
inferredcites →https://doi.org/10.1039/b513599kopenalex-snapshot
Mechanistic insights into triterpene synthesis from quantum mechanical calculations. Detection of systematic errors in B3LYP cyclization energies
inferredcites →https://doi.org/10.1039/c0ob00167hopenalex-snapshot
Quantum chemical dissection of the classic terpinyl/pinyl/bornyl/camphyl cation conundrum—the role of pyrophosphate in manipulating pathways to monoterpenes
inferredcites →https://doi.org/10.1039/c1np00006copenalex-snapshot
Biosynthesis via carbocations: Theoretical studies on terpene formation
inferredcites →https://doi.org/10.1039/c3cp44063jopenalex-snapshot
Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods
inferredcites →https://doi.org/10.1039/c3np70028copenalex-snapshot
Walking in the woods with quantum chemistry – applications of quantum chemical calculations in natural products research
inferredcites →https://doi.org/10.1039/c3ob42005aopenalex-snapshot
Pentalenene formation mechanisms redux
inferredcites →https://doi.org/10.1039/c3sc50571eopenalex-snapshot
C–H⋯π interactions as modulators of carbocation structure – implications for terpene biosynthesis
inferredcites →https://doi.org/10.1063/1.475428openalex-snapshot
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
inferredcites →https://doi.org/10.1070/rc1999v068n05abeh000469openalex-snapshot
Cationic molecular rearrangements of natural terpene compounds in superacidic media: reality and predictions
inferredcites →https://doi.org/10.1073/pnas.0601605103openalex-snapshot
Identifying and manipulating structural determinates linking catalytic specificities in terpene synthases
inferredcites →https://doi.org/10.1351/pac-con-12-11-22openalex-snapshot
Inherent dynamical preferences in carbocation rearrangements leading to terpene natural products
inferredcites →https://doi.org/10.3184/030823400103167994openalex-snapshot
Acid catalysed rearrangement of Δ 9,15 -africanene: A cytotoxic sesquiterpene

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1016/j.phytochem.2019.05.010zenodo-depositor-declared
Identification and characterization of (+)-α-bisabolol and 7-epi-silphiperfol-5-ene synthases from Artemisia abrotanum
inferred← citeshttps://doi.org/10.1002/9783527823987.vol3_c8openalex-snapshot
Global Reaction Route Mapping Strategy: A Tool for Finding New Chemistry in Computers
inferred← citeshttps://doi.org/10.1002/cbic.202400290openalex-snapshot
Single Point Mutation Abolishes Water Capture in Germacradien‐4‐ol Synthase
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Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
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Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms
inferred← citeshttps://doi.org/10.1007/978-3-030-65775-8_23openalex-snapshot
Computational Simulations for Cyclizations Catalyzed by Plant Monoterpene Synthases
inferred← citeshttps://doi.org/10.1021/acs.biochem.8b00899openalex-snapshot
Crystal Structure of Cucumene Synthase, a Terpenoid Cyclase That Generates a Linear Triquinane Sesquiterpene
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00091openalex-snapshot
Molecular Dynamics Simulations Elucidate Conformational Dynamics Responsible for the Cyclization Reaction in TEAS
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02103openalex-snapshot
RxnNet: An AI Framework for Reaction Mechanism Discovery─A Case Study of Carbocations
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Cyclopropylcarbinyl-to-Homoallyl Carbocation Equilibria Influence the Stereospecificity in the Nucleophilic Substitution of Cyclopropylcarbinols
inferred← citeshttps://doi.org/10.1021/acs.joc.4c00810openalex-snapshot
Substituent Effects on the Equilibria between Cyclopropylcarbinyl, Bicyclobutonium, Homoallyl, and Cyclobutyl Cations
inferred← citeshttps://doi.org/10.1021/acs.joc.4c02541openalex-snapshot
Seven-Membered Ring Formation in Triterpene Biosynthesis: A Key Cyclopropane Rearrangement in Ilelic Acid Biosynthesis
inferred← citeshttps://doi.org/10.1021/acs.joc.5b00381openalex-snapshot
Delocalization of Charge and Electron Density in the Humulyl Cation—Implications for Terpene Biosynthesis
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00098openalex-snapshot
DFT Study on Fe(IV)-Peroxo Formation and H Atom Transfer Triggered O2 Activation by NiFe Complex
inferred← citeshttps://doi.org/10.1021/acs.orglett.4c02351openalex-snapshot
Biosynthesis of the Sesquiterpenoid Malfilanol D in Aspergillus ustus Implies Alkyl and Hydride Migrations during the Bicyclo[5.4.0]undecane Skeleton Formation
inferred← citeshttps://doi.org/10.1021/jacs.9b01146openalex-snapshot
An Unexpected Ireland–Claisen Rearrangement Cascade During the Synthesis of the Tricyclic Core of Curcusone C: Mechanistic Elucidation by Trial-and-Error and Automatic Artificial Force-Induced Reaction (AFIR) Computations
inferred← citeshttps://doi.org/10.1021/jacsau.1c00178openalex-snapshot
DFT Study on the Biosynthesis of Verrucosane Diterpenoids and Mangicol Sesterterpenoids: Involvement of Secondary-Carbocation-Free Reaction Cascades
inferred← citeshttps://doi.org/10.1021/jacsau.3c00039openalex-snapshot
Revision of the Peniroquesine Biosynthetic Pathway by Retro-Biosynthetic Theoretical Analysis: Ring Strain Controls the Unique Carbocation Rearrangement Cascade
inferred← citeshttps://doi.org/10.1021/np500819fopenalex-snapshot
Mechanistic Studies on the Autoxidation of α-Guaiene: Structural Diversity of the Sesquiterpenoid Downstream Products
inferred← citeshttps://doi.org/10.1039/c4sc03782kopenalex-snapshot
Modulation of inherent dynamical tendencies of the bisabolyl cation via preorganization in epi-isozizaene synthase
inferred← citeshttps://doi.org/10.1039/c5ob00169bopenalex-snapshot
Design and synthesis of analogues of natural products
inferred← citeshttps://doi.org/10.1039/c8cp02262copenalex-snapshot
Catalytic promiscuity of the non-native FPP substrate in the TEAS enzyme: non-negligible flexibility of the carbocation intermediate
inferred← citeshttps://doi.org/10.1039/c8sc03567aopenalex-snapshot
Pushing the limits of concertedness. A waltz of wandering carbocations
inferred← citeshttps://doi.org/10.1073/pnas.1505127112openalex-snapshot
Computational-guided discovery and characterization of a sesquiterpene synthase from Streptomyces clavuligerus
inferred← citeshttps://doi.org/10.1093/bib/bbac197openalex-snapshot
Bio-inspired chemical space exploration of terpenoids
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1003874openalex-snapshot
Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1005053openalex-snapshot
Defining the Product Chemical Space of Monoterpenoid Synthases
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-h9bq3openalex-snapshot
Non-classical-to-classical carbocation equilibria influence the stereospecificity in the nucleophilic substitution of cyclopropylcarbinols
inferred← citeshttps://doi.org/10.3389/fpls.2019.01166openalex-snapshot
Terpene Synthases as Metabolic Gatekeepers in the Evolution of Plant Terpenoid Chemical Diversity
inferred← citeshttps://doi.org/10.3390/pr7040240openalex-snapshot
Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks
inferred← citeshttps://doi.org/10.3762/bjoc.15.99openalex-snapshot
Mechanistic investigations on multiproduct β-himachalene synthase from Cryptosporangium arvum
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