Julian Tirado-Rives
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Explore the profile of Julian Tirado-Rives including associated specialties, affiliations and a list of published articles.
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67
Citations
2454
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Recent Articles
1.
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...
2.
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...
3.
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...
4.
Ghahremanpour M, Saar A, Tirado-Rives J, Jorgensen W
J Chem Inf Model
. 2023 Aug;
63(16):5309-5318.
PMID: 37561001
Accurate, routine calculation of absolute binding free energies (ABFEs) for protein-ligand complexes remains a key goal of computer-aided drug design since it can enable screening and optimization of drug candidates....
5.
Ghahremanpour M, Tirado-Rives J, Jorgensen W
J Phys Chem B
. 2022 Aug;
126(31):5896-5907.
PMID: 35914179
Torsion and Lennard-Jones parameters of the optimized potentials for liquid simulations (OPLS) all-atom force field have been refined for describing thermodynamics and dynamics of a wide range of liquid alkanes....
6.
Zhang C, Spasov K, Reilly R, Hollander K, Stone E, Ippolito J, et al.
ACS Med Chem Lett
. 2021 Aug;
12(8):1325-1332.
PMID: 34408808
Non-covalent inhibitors of the main protease (M) of SARS-CoV-2 having a pyridinone core were previously reported with IC values as low as 0.018 μM for inhibition of enzymatic activity and...
7.
Zhang C, Stone E, Deshmukh M, Ippolito J, Ghahremanpour M, Tirado-Rives J, et al.
ACS Cent Sci
. 2021 Mar;
7(3):467-475.
PMID: 33786375
Starting from our previous finding of 14 known drugs as inhibitors of the main protease (M) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak hit perampanel...
8.
Ghahremanpour M, Tirado-Rives J, Deshmukh M, Ippolito J, Zhang C, Cabeza de Vaca I, et al.
ACS Med Chem Lett
. 2020 Dec;
11(12):2526-2533.
PMID: 33324471
A consensus virtual screening protocol has been applied to ca. 2000 approved drugs to seek inhibitors of the main protease (M) of SARS-CoV-2, the virus responsible for COVID-19. 42 drugs...
9.
Turupcu A, Tirado-Rives J, Jorgensen W
J Chem Theory Comput
. 2020 Oct;
16(11):7184-7194.
PMID: 33048555
The binding energies for cation-π complexation are underestimated by traditional fixed-charge force fields owing to their lack of explicit treatment of ion-induced dipole interactions. To address this deficiency, an explicit...
10.
Ghahremanpour M, Tirado-Rives J, Deshmukh M, Ippolito J, Zhang C, Cabeza de Vaca I, et al.
bioRxiv
. 2020 Sep;
PMID: 32869018
A consensus virtual screening protocol has been applied to ca. 2000 approved drugs to seek inhibitors of the main protease (M ) of SARS-CoV-2, the virus responsible for COVID-19. 42...