Anna Lauko
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View article: Modeling protein–small molecule conformational ensembles with PLACER
Modeling protein–small molecule conformational ensembles with PLACER Open
Modeling the conformational heterogeneity of protein–small molecule interactions is important for understanding natural systems and evaluating designed systems but remains an outstanding challenge. We reasoned that while residue-level desc…
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 Metallohydrolases
Computational Design of Metallohydrolases Open
De novo enzyme design starts from a description of an ideal active site composed of catalytic residues surrounding the reaction transition state(s), and builds a protein structure that contains this site 1–7 . Generative AI methods such as…
View article: Modeling protein-small molecule conformational ensembles with PLACER
Modeling protein-small molecule conformational ensembles with PLACER Open
Modeling the conformational heterogeneity of protein-small molecule interactions is important for understanding natural systems and evaluating designed systems, but remains an outstanding challenge. We reasoned that while residue level des…
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: De novo design of protein structure and function with RFdiffusion
De novo design of protein structure and function with RFdiffusion Open
There has been considerable recent progress in designing new proteins using deep-learning methods 1–9 . Despite this progress, a general deep-learning framework for protein design that enables solution of a wide range of design challenges,…
View article: Broadly applicable and accurate protein design by integrating structure prediction networks and diffusion generative models
Broadly applicable and accurate protein design by integrating structure prediction networks and diffusion generative models Open
There has been considerable recent progress in designing new proteins using deep learning methods 1–9 . Despite this progress, a general deep learning framework for protein design that enables solution of a wide range of design challenges,…
View article: CCDC 2131427: Experimental Crystal Structure Determination
CCDC 2131427: 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 2131432: Experimental Crystal Structure Determination
CCDC 2131432: 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 2131252: Experimental Crystal Structure Determination
CCDC 2131252: 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 2131436: Experimental Crystal Structure Determination
CCDC 2131436: 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 2131423: Experimental Crystal Structure Determination
CCDC 2131423: 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 2131411: Experimental Crystal Structure Determination
CCDC 2131411: 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 2131245: Experimental Crystal Structure Determination
CCDC 2131245: 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 2131438: Experimental Crystal Structure Determination
CCDC 2131438: 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 2131293: Experimental Crystal Structure Determination
CCDC 2131293: 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 2131434: Experimental Crystal Structure Determination
CCDC 2131434: 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 2131425: Experimental Crystal Structure Determination
CCDC 2131425: 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 2131291: Experimental Crystal Structure Determination
CCDC 2131291: 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 2131433: Experimental Crystal Structure Determination
CCDC 2131433: 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 2131437: Experimental Crystal Structure Determination
CCDC 2131437: 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 2131440: Experimental Crystal Structure Determination
CCDC 2131440: 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 2131412: Experimental Crystal Structure Determination
CCDC 2131412: 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 2131430: Experimental Crystal Structure Determination
CCDC 2131430: 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 2131463: Experimental Crystal Structure Determination
CCDC 2131463: 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 2131424: Experimental Crystal Structure Determination
CCDC 2131424: 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 2131449: Experimental Crystal Structure Determination
CCDC 2131449: 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 2131451: Experimental Crystal Structure Determination
CCDC 2131451: 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 2131439: Experimental Crystal Structure Determination
CCDC 2131439: 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 …