Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Steven V. Jerome"'
Autor:
Mayako Michino, Alexandre Beautrait, Nicholas A. Boyles, Aparna Nadupalli, Alexey Dementiev, Shan Sun, John Ginn, Leigh Baxt, Robert Suto, Ruslana Bryk, Steven V. Jerome, David J. Huggins, Jeremie Vendome
Publikováno v:
ACS Bio & Med Chem Au, Vol 3, Iss 6, Pp 507-515 (2023)
Externí odkaz:
https://doaj.org/article/99980f342df14d1c97670515cf35c114
Autor:
Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David J. Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang
Publikováno v:
Journal of Chemical Information and Modeling. 63:3171-3185
Autor:
Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Sean Seekins, Shawn Watts, David Calkins, Jackson Chief Elk, Steven V. Jerome, Matthew P. Repasky, John C. Shelley
Publikováno v:
Journal of Chemical Theory and Computation. 19:2380-2388
Autor:
Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang
In the hit identification stage of drug discovery, a diverse chemical space needs to be explored to identify initial hits. Contrary to empirical scoring functions, absolute protein-ligand binding free energy perturbation (ABFEP) provides a theoretica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d5447463d01c506196f5b48cd015db6
https://doi.org/10.26434/chemrxiv-2022-2t0dq-v3
https://doi.org/10.26434/chemrxiv-2022-2t0dq-v3
Autor:
Steven V. Jerome, Robert Abel, Matthew P. Repasky, Kun Yao, Brian K. Shoichet, Ying Yang, Karl Leswing
Publikováno v:
Journal of Chemical Theory and Computation. 17:7106-7119
With the advent of make-on-demand commercial libraries, the number of purchasable compounds available for virtual screening and assay has grown explosively in recent years, with several libraries eclipsing one billion compounds. Today's screening lib
Autor:
Yuqi Zhang, Marton Vass, Da Shi, Esam Abualrous, Jennifer M. Chambers, Nikita Chopra, Christopher Higgs, Koushik Kasavajhala, Hubert Li, Prajwal Nandekar, Hideyuki Sato, Edward B. Miller, Matthew P. Repasky, Steven V. Jerome
The recently developed AlphaFold2 (AF2) algorithm predicts proteins’ 3D structures from amino acid sequences. The open AlphaFold Protein Structure Database covers the complete human proteome. It shows great potential to provide structural informati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b8373f20b5bb685b4c7ad588b55844f
https://doi.org/10.26434/chemrxiv-2022-kcn0d
https://doi.org/10.26434/chemrxiv-2022-kcn0d
Autor:
Kenneth W. Borrelli, Matthew J Grisewood, Phani Ghanakota, Richard A. Friesner, Edward B. Miller, Troast Dawn M, Daniel J. Sindhikara, Robert B. Murphy, Robert Abel, Salma B Rafi, Nicholas A. Boyles, Fabio Ranalli, Tyler Day, Steven V. Jerome, Sayan Mondal, Steven L. Dixon
Publikováno v:
Journal of Chemical Theory and Computation. 17:2630-2639
We present a reliable and accurate solution to the induced fit docking problem for protein-ligand binding by combining ligand-based pharmacophore docking, rigid receptor docking, and protein structure prediction with explicit solvent molecular dynami
Publikováno v:
Journal of Chemical Information and Modeling. 60:1432-1444
Relative binding free energy (RBFE) prediction methods such as free energy perturbation (FEP) are important today for estimating protein-ligand binding affinities. Significant hardware and algorithmic improvements now allow for simulating congeneric
Autor:
Steven V. Jerome, Richard A. Friesner
Publikováno v:
Coordination Chemistry Reviews. 344:205-213
We describe a method that improves density functional theory (DFT) calculations for transition metal containing systems via a set of empirical localized orbital corrections applied to the d-electron manifold of the metal (DBLOC). The method is an ext
Publikováno v:
Protein Science. 25:277-285
The activation barrier for the hydroxylation of camphor by cytochrome P450 was computed using a mixed quantum mechanics/molecular mechanics (QM/MM) model of the full protein-ligand system and a fully QM calculation using a cluster model of the active