Zobrazeno 1 - 10 of 145 pro vyhledávání: '"Robert Abel"'
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Akademický článek
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Autor: Gregory A. Ross, Chao Lu, Guido Scarabelli, Steven K. Albanese, Evelyne Houang, Robert Abel, Edward D. Harder, Lingle Wang
Publikováno v: Communications Chemistry, Vol 6, Iss 1, Pp 1-12 (2023)
Abstract Computational techniques can speed up the identification of hits and accelerate the development of candidate molecules for drug discovery. Among techniques for predicting relative binding affinities, the most consistently accurate is free en
Externí odkaz: https://doaj.org/article/79d1308e170847339a53931494a3e639
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4
High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations
Autor: Steven Dajnowicz, Garvit Agarwal, James M. Stevenson, Leif D. Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard A. Friesner, Mathew D. Halls, Robert Abel
Publikováno v: The Journal of Physical Chemistry B. 126:6271-6280
Liquid electrolytes are one of the most important components of Li-ion batteries, which are a critical technology of the modern world. However, we still lack the computational tools required to accurately calculate key properties of these materials (
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82c181509b72c2675986c18044a2342f
https://doi.org/10.1021/acs.jpcb.2c03746
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5
Exploring the Activity Profile of TbrPDEB1 and hPDE4 Inhibitors Using Free Energy Perturbation
Autor: Lorena Zara, Francesca Moraca, Jacqueline E. Van Muijlwijk-Koezen, Barbara Zarzycka, Robert Abel, Iwan J. P. de Esch
Publikováno v: Zara, L, Moraca, F, van Muijlwijk-Koezen, J E, Zarzycka, B, Abel, R & de Esch, I 2022, ' Exploring the Activity Profile of TbrPDEB1 and hPDE4 Inhibitors Using Free Energy Perturbation ', ACS medicinal chemistry letters, vol. 13, no. 6, pp. 904-910 . https://doi.org/10.1021/acsmedchemlett.1c00690
ACS medicinal chemistry letters, 13(6), 904-910. American Chemical Society
Human African trypanosomiasis (HAT) is a neglected tropical disease caused by the parasite Trypanosoma brucei (T.b.). A validated target for the treatment of HAT is the parasitic T.b. cyclic nucleotide phosphodiesterase B1 (TbrPDEB1). Although nanomo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::169f6e4126d9fe4e4ad61cd7da017d9e
https://research.vu.nl/en/publications/bdeb587f-43c0-41aa-b2fc-64f344fa2af7
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7
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols using Active Learning
Autor: Cesar de Oliveira, Karl Leswing, Shulu Feng, Rene Kanters, Robert Abel, Sathesh Bhat
Significant improvements have been made in the past decade to methods that rapidly and accurately predict binding affinity through free energy perturbation (FEP) calculations. This has been driven by recent advances in small molecule force fields and
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0e5494f78ffc4069da81000b331e6583
https://doi.org/10.26434/chemrxiv-2023-vv5cq
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10
From computer-aided drug discovery to computer-driven drug discovery
Autor: Sathesh Bhat, Leah L. Frye, Karen Akinsanya, Robert Abel
Publikováno v: Drug Discovery Today: Technologies. 39:111-117
Computational chemistry and structure-based design have traditionally been viewed as a subset of tools that could aid acceleration of the drug discovery process, but were not commonly regarded as a driving force in small molecule drug discovery. In t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7af5600222f4a6d2b0d683334b0337e
https://doi.org/10.1016/j.ddtec.2021.08.001
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