Detalhe da pesquisa
1.
Decoding the signaling of a GPCR heteromeric complex reveals a unifying mechanism of action of antipsychotic drugs.
Cell;
147(5): 1011-23, 2011 Nov 23.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22118459
2.
In silico identification of a ß2-adrenoceptor allosteric site that selectively augments canonical ß2AR-Gs signaling and function.
Proc Natl Acad Sci U S A;
119(49): e2214024119, 2022 12 06.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36449547
3.
GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.
J Comput Chem;
44(20): 1719-1732, 2023 Jul 30.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37093676
4.
Site Identification by Ligand Competitive Saturation-Biologics Approach for Structure-Based Protein Charge Prediction.
Mol Pharm;
20(5): 2600-2611, 2023 05 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37017675
5.
Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules.
J Chem Inf Model;
63(18): 5903-5915, 2023 09 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37682640
6.
Non-ß Lactam Inhibitors of the Serine ß-Lactamase blaCTX-M15 in Drug-Resistant Salmonella typhi.
J Chem Inf Model;
63(21): 6681-6695, 2023 11 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37847018
7.
Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields.
Phys Chem Chem Phys;
25(4): 3042-3060, 2023 Jan 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36607620
8.
Small molecules inhibitors of the heterogeneous ribonuclear protein A18 (hnRNP A18): a regulator of protein translation and an immune checkpoint.
Nucleic Acids Res;
49(3): 1235-1246, 2021 02 22.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33398344
9.
The SKI complex is a broad-spectrum, host-directed antiviral drug target for coronaviruses, influenza, and filoviruses.
Proc Natl Acad Sci U S A;
117(48): 30687-30698, 2020 12 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33184176
10.
Structure of the cell-binding component of the Clostridium difficile binary toxin reveals a di-heptamer macromolecular assembly.
Proc Natl Acad Sci U S A;
117(2): 1049-1058, 2020 01 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31896582
11.
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field.
J Comput Chem;
43(5): 359-375, 2022 02 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34874077
12.
Contributions and competition of Mg2+ and K+ in folding and stabilization of the Twister ribozyme.
RNA;
26(11): 1704-1715, 2020 11.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32769092
13.
Insights into substrate recognition and specificity for IgG by Endoglycosidase S2.
PLoS Comput Biol;
17(7): e1009103, 2021 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34310592
14.
Preserving the Integrity of Empirical Force Fields.
J Chem Inf Model;
62(16): 3825-3831, 2022 08 22.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35917398
15.
Second harmonic generation detection of Ras conformational changes and discovery of a small molecule binder.
Proc Natl Acad Sci U S A;
116(35): 17290-17297, 2019 08 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31399543
16.
Cholecalciferol complexation with hydroxypropyl-ß-cyclodextrin (HPBCD) and its molecular dynamics simulation.
Pharm Dev Technol;
27(4): 389-398, 2022 Apr.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35468028
17.
Site-Selective Chemoenzymatic Modification on the Core Fucose of an Antibody Enhances Its Fcγ Receptor Affinity and ADCC Activity.
J Am Chem Soc;
143(20): 7828-7838, 2021 05 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33977722
18.
Simple Synthesis of a Heterocyclophane Exhibiting Anti-c-Met Activity by Acting as a Hatch Blocking Access to the Active Site*.
Chemistry;
27(5): 1648-1654, 2021 Jan 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33258147
19.
Insights into Glucose-6-phosphate Allosteric Activation of ß-Glucosidase A.
J Chem Inf Model;
61(4): 1931-1941, 2021 04 26.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33819021
20.
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.
Chem Rev;
119(13): 7940-7995, 2019 07 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31141351