Cooper S. Jamieson
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View article: Computational design of serine hydrolases
Computational design of serine hydrolases Open
The design of enzymes with complex active sites that mediate multistep reactions remains an outstanding challenge. With serine hydrolases as a model system, we combined the generative capabilities of RFdiffusion with an ensemble generation…
View article: Computational design of serine hydrolases
Computational design of serine hydrolases Open
Enzymes that proceed through multistep reaction mechanisms often utilize complex, polar active sites positioned with sub-angstrom precision to mediate distinct chemical steps, which makes their de novo construction extremely challenging. W…
View article: CCDC 2218386: Experimental Crystal Structure Determination
CCDC 2218386: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2218385: Experimental Crystal Structure Determination
CCDC 2218385: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Enantio- and Diastereoenriched Enzymatic Synthesis of 1,2,3-Polysubstituted Cyclopropanes from (<i>Z</i>/<i>E</i>)-Trisubstituted Enol Acetates
Enantio- and Diastereoenriched Enzymatic Synthesis of 1,2,3-Polysubstituted Cyclopropanes from (<i>Z</i>/<i>E</i>)-Trisubstituted Enol Acetates Open
In nature and synthetic chemistry, stereoselective [2 + 1] cyclopropanation is the most prevalent strategy for the synthesis of chiral cyclopropanes, a class of key pharmacophores in pharmaceuticals and bioactive natural products. One of t…
View article: Biosynthesis of Polycyclic Natural Products from Conjugated Polyenes via Tandem Isomerization and Pericyclic Reactions
Biosynthesis of Polycyclic Natural Products from Conjugated Polyenes via Tandem Isomerization and Pericyclic Reactions Open
We report biosynthetic pathways that can synthesize and transform conjugated octaenes and nonaenes to complex natural products. The biosynthesis of (-)-PF1018 involves an enzyme PfB that can control the regio-, stereo-, and periselectivity…
View article: Computational Design of a Tetrapericyclic Cycloaddition and the Nature of Potential Energy Surfaces with Multiple Bifurcations
Computational Design of a Tetrapericyclic Cycloaddition and the Nature of Potential Energy Surfaces with Multiple Bifurcations Open
An ambimodal transition state (TS) that leads to formation of four different pericyclic reaction products ([4 + 6]-, [2 + 8]-, [8 + 2]-, and [6 + 4]-cycloadducts) without any intervening minima has been designed and explored with DFT compu…
View article: Enzymatic <i>cis-</i>Decalin Formation in Natural Product Biosynthesis
Enzymatic <i>cis-</i>Decalin Formation in Natural Product Biosynthesis Open
Stereoselective synthesis of cis-decalin structures using [4 + 2] cycloaddition is challenging. We explored the biosynthetic pathway of the fungal natural product fischerin (1) to identify a new pericyclase FinI that can catalyze such a re…
View article: Tandem intermolecular [4+2] cycloadditions are catalyzed by glycosylated enzymes for natural product biosynthesis
Tandem intermolecular [4+2] cycloadditions are catalyzed by glycosylated enzymes for natural product biosynthesis Open
Supplementary information
View article: Computational Prediction and Experimental Validation of a Bridged Cation Intermediate in Akanthomycin Biosynthesis
Computational Prediction and Experimental Validation of a Bridged Cation Intermediate in Akanthomycin Biosynthesis Open
Here we report a computation-driven chemoenzymatic synthesis and biosynthesis of the natural product deoxyakanthomycin, an atropisomeric pyridone natural product that features a 7-membered carbocycle with five stereocenters, one of which a…
View article: Discovery and Characterization of a Terpene Biosynthetic Pathway featuring a Norbornene-forming Diels-Alderase
Discovery and Characterization of a Terpene Biosynthetic Pathway featuring a Norbornene-forming Diels-Alderase Open
Pericyclases, enzymes that catalyze pericyclic reactions, form an expanding family of enzymes that have biocatalytic utility. Despite the increasing number of pericyclases discovered, the Diels-Alder (DA) cyclization between a cyclopentadi…
View article: Computational Exploration of the Mechanism of Critical Steps in the Biomimetic Synthesis of Preuisolactone A, and Discovery of New Ambimodal (5 + 2)/(4 + 2) Cycloadditions
Computational Exploration of the Mechanism of Critical Steps in the Biomimetic Synthesis of Preuisolactone A, and Discovery of New Ambimodal (5 + 2)/(4 + 2) Cycloadditions Open
Computational studies with ωB97X-D density functional theory of the mechanisms of the steps in Trauner's biomimetic synthesis of preuisolactone A have elaborated and refined mechanisms of several unique processes. An ambimodal transition s…
View article: Biosynthesis of <i>para-</i>Cyclophane-Containing Hirsutellone Family of Fungal Natural Products
Biosynthesis of <i>para-</i>Cyclophane-Containing Hirsutellone Family of Fungal Natural Products Open
Hirsutellones are fungal natural products containing a macrocyclic para-cyclophane connected to a decahydrofluorene ring system. We have elucidated the biosynthetic pathway for pyrrocidine B (3) and GKK1032 A2 (4). Two small hypothetical p…
View article: Total Synthesis and Computational Investigations of Sesquiterpene-Tropolones Ameliorate Stereochemical Inconsistencies and Resolve an Ambiguous Biosynthetic Relationship
Total Synthesis and Computational Investigations of Sesquiterpene-Tropolones Ameliorate Stereochemical Inconsistencies and Resolve an Ambiguous Biosynthetic Relationship Open
The sesquiterpene-tropolones belong to a distinctive structural class of meroterpene natural products with impressive biological activities, including anticancer, antifungal, antimalarial, and antibacterial. In this article, we describe a …
View article: Fungal Dioxygenase AsqJ Is Promiscuous and Bimodal: Substrate‐Directed Formation of Quinolones versus Quinazolinones
Fungal Dioxygenase AsqJ Is Promiscuous and Bimodal: Substrate‐Directed Formation of Quinolones versus Quinazolinones Open
Previous studies showed that the Fe II /α‐ketoglutarate dependent dioxygenase AsqJ induces a skeletal rearrangement in viridicatin biosynthesis in Aspergillus nidulans , generating a quinolone scaffold from benzo[1,4]diazepine‐2,5‐dione su…
View article: Fungal Dioxygenase AsqJ Is Promiscuous and Bimodal: Substrate‐Directed Formation of Quinolones versus Quinazolinones
Fungal Dioxygenase AsqJ Is Promiscuous and Bimodal: Substrate‐Directed Formation of Quinolones versus Quinazolinones Open
Previous studies showed that the Fe II /α‐ketoglutarate dependent dioxygenase AsqJ induces a skeletal rearrangement in viridicatin biosynthesis in Aspergillus nidulans , generating a quinolone scaffold from benzo[1,4]diazepine‐2,5‐dione su…
View article: Library construction of stereochemically diverse isomers of spirooliganin: their total synthesis and antiviral activity
Library construction of stereochemically diverse isomers of spirooliganin: their total synthesis and antiviral activity Open
Library construction of stereochemically diverse isomers to investigate the relationship between stereoconfiguration and anti-coxsackie virus B3 activity.
View article: Biosynthesis and synthetic biology of psychoactive natural products
Biosynthesis and synthetic biology of psychoactive natural products Open
The biosynthetic logic employed by Nature in the construction of psychoactive natural products is reviewed, in addition to biological activities, methodologies enabling pathway discovery, and engineering applications.
View article: A Polyketide Cyclase That Forms Medium-Ring Lactones
A Polyketide Cyclase That Forms Medium-Ring Lactones Open
Medium-ring lactones are synthetically challenging due to unfavorable energetics involved in cyclization. We have discovered a thioesterase enzyme DcsB, from the decarestrictine C1 (1) biosynthetic pathway, that efficiently performs medium…
View article: CCDC 1956765: Experimental Crystal Structure Determination
CCDC 1956765: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …