Detalhe da pesquisa
1.
Foundations of biomolecular modeling.
Cell;
155(6): 1199-202, 2013 Dec 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-24315087
2.
Proof-of-concept studies with a computationally designed Mpro inhibitor as a synergistic combination regimen alternative to Paxlovid.
Proc Natl Acad Sci U S A;
121(17): e2320713121, 2024 Apr 23.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38621119
3.
Enthalpies and entropies of hydration from Monte Carlo simulations.
Phys Chem Chem Phys;
26(10): 8141-8147, 2024 Mar 06.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38412420
4.
Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase.
Bioorg Med Chem Lett;
84: 129216, 2023 03 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36871704
5.
Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease.
J Chem Inf Model;
63(16): 5309-5318, 2023 08 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37561001
6.
Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors.
J Chem Inf Model;
63(22): 7210-7218, 2023 Nov 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37934762
7.
Ensemble Geometric Deep Learning of Aqueous Solubility.
J Chem Inf Model;
63(23): 7338-7349, 2023 Dec 11.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37990484
8.
Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant.
Tetrahedron Lett;
772021 Aug 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34393283
9.
From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection.
Proc Natl Acad Sci U S A;
115(4): E802-E811, 2018 01 23.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29279368
10.
Targeting the TS dimer interface in bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa: Virtual screening identifies novel TS allosteric inhibitors.
Bioorg Med Chem Lett;
30(16): 127292, 2020 08 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32631514
11.
Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2.
J Chem Inf Model;
60(9): 4403-4415, 2020 09 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32383599
12.
Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc Natl Acad Sci U S A;
114(36): 9725-9730, 2017 09 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28827354
13.
Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening.
Bioorg Med Chem Lett;
29(11): 1413-1418, 2019 06 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30929953
14.
Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase.
Bioorg Med Chem Lett;
29(16): 2182-2188, 2019 08 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31281023
15.
QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory.
J Phys Chem A;
123(27): 5713-5717, 2019 Jul 11.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31246023
16.
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.
Nucleic Acids Res;
45(W1): W331-W336, 2017 07 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28444340
17.
Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection.
Mol Pharmacol;
91(4): 383-391, 2017 04.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28167742
18.
Improved Treatment of Nucleosides and Nucleotides in the OPLS-AA Force Field.
Chem Phys Lett;
683: 276-280, 2017 Sep 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29479109
19.
Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.
Biochim Biophys Acta;
1850(5): 966-971, 2015 May.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25196360
20.
A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors.
J Am Chem Soc;
138(27): 8630-8, 2016 07 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27299179