Výsledky vyhledávání - "Shae-Lynn J. Lahey"

Simulating protein-ligand binding with neural network potentials

Autor: Shae-Lynn J. Lahey, Christopher N. Rowley

Publikováno v: Chemical Science

Drug molecules adopt a range of conformations both in solution and in their protein-bound state. The strain and reduced flexibility of bound drugs can partially counter the intermolecular interactions that drive protein–ligand binding. To make accu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b34bf78e23c99cfc4b69b449589450f9
https://pubmed.ncbi.nlm.nih.gov/34084397

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Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Autor: Shae-Lynn J. Lahey, Christopher N. Rowley, Tu Nguyen Thien Phuc

Publikováno v: Journal of chemical information and modeling. 60(12)

Many drug molecules contain biaryl fragments, resulting in a torsional barrier corresponding to rotation around the bond linking the aryls. The potential energy surfaces of these torsions vary significantly because of steric and electronic effects, u

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::081902962513d88904fb8dfbdc56e0cf
https://pubmed.ncbi.nlm.nih.gov/33263401

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Flexible Fitting of Small-Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials

Autor: Daipayan Sarkar, John Vant, Ulrich Kleinekathöfer, Sumit Mittal, Kalyanashis Jana, Christopher N. Rowley, Abhishek Singharoy, Shae-Lynn J. Lahey, Mrinal Shekhar, Barbara H. Munk

Publikováno v: J Chem Inf Model

Despite significant advances in resolution, the potential for cryo-electron microscopy (EM) to be used in determining the structures of protein-drug complexes remains unrealized. Determination of accurate structures and coordination of bound ligands

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff21d2e4f041762ebceb8f155cfaab38
https://europepmc.org/articles/PMC7311632/

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