William L Jorgensen
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Explore the profile of William L Jorgensen including associated specialties, affiliations and a list of published articles.
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207
Citations
7265
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Recent Articles
1.
Kenneson J, Papini C, Tang S, Huynh K, Zhang C, Jorgensen W, et al.
ACS Bio Med Chem Au
. 2025 Feb;
5(1):215-226.
PMID: 39990941
SARS-CoV-2 M inhibitors, such as nirmatrelvir, have proven efficacy in clinical use. Nirmatrelvir was developed in a target-based approach against wild-type M, with the anticipation that prolonged usage may cause...
2.
Ranjan A, Czyzyk D, Martinez-Traverso G, Sadiqova A, Valhondo M, Schaefer D, et al.
RSC Pharm
. 2024 Oct;
1(5):963-975.
PMID: 39372445
The gastrointestinal disease cryptosporidiosis, caused by the genus , is a common cause of diarrheal diseases in children, particularly in developing countries and frequently fatal in immunocompromised individuals. ()-specific bifunctional...
3.
Jorgensen W
J Chem Theory Comput
. 2024 Sep;
20(18):7692-7693.
PMID: 39315606
No abstract available.
4.
Jorgensen W
J Chem Phys
. 2024 Aug;
161(6).
PMID: 39136662
A summary of the development of Monte Carlo statistical mechanics simulations for the computation of free energies of hydration of organic molecules is followed by presentation of results with the...
5.
Papini C, Ullah I, Ranjan A, Zhang S, Wu Q, Spasov K, et al.
Proc Natl Acad Sci U S A
. 2024 Apr;
121(17):e2320713121.
PMID: 38621119
As the SARS-CoV-2 virus continues to spread and mutate, it remains important to focus not only on preventing spread through vaccination but also on treating infection with direct-acting antivirals (DAA)....
6.
Jorgensen W
Phys Chem Chem Phys
. 2024 Feb;
26(10):8141-8147.
PMID: 38412420
The changes in free energy, enthalpy, and entropy for transfer of a solute from the gas phase into solution are the fundamental thermodynamic quantities that characterize the solvation process. Owing...
7.
Jorgensen W, Ghahremanpour M, Saar A, Tirado-Rives J
J Phys Chem B
. 2023 Dec;
128(1):250-262.
PMID: 38127719
The OPLS all-atom force field was updated and applied to modeling unsaturated hydrocarbons, alcohols, and ethers. Testing has included gas-phase conformational energetics, properties of pure liquids, and free energies of...
8.
Fisher C, Mba Medie F, Luu R, Gaibler R, Mulhern T, Miller C, et al.
Cells
. 2023 Nov;
12(22).
PMID: 37998374
COVID-19 emerged as a worldwide pandemic in early 2020, and while the rapid development of safe and efficacious vaccines stands as an extraordinary achievement, the identification of effective therapeutics has...
9.
Ghahremanpour M, Saar A, Tirado-Rives J, Jorgensen W
J Chem Inf Model
. 2023 Nov;
63(23):7338-7349.
PMID: 37990484
Geometric deep learning is one of the main workhorses for harnessing the power of big data to predict molecular properties such as aqueous solubility, which is key to the pharmacokinetic...
10.
Saar A, Ghahremanpour M, Tirado-Rives J, Jorgensen W
J Chem Inf Model
. 2023 Nov;
63(22):7210-7218.
PMID: 37934762
Absolute binding free energy (ABFE) calculations can be an important part of the drug discovery process by identifying molecules that have the potential to be strong binders for a biomolecular...