Detalles de la búsqueda
1.
Landscape and function of multiple mutations within individual oncogenes.
Nature;
582(7810): 95-99, 2020 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-32494066
2.
Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking.
J Chem Inf Model;
2024 May 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-38751042
3.
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.
J Comput Chem;
43(20): 1362-1371, 2022 07 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-35678372
4.
Molecular dynamics simulation-guided drug sensitivity prediction for lung cancer with rare EGFR mutations.
Proc Natl Acad Sci U S A;
116(20): 10025-10030, 2019 05 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-31043566
5.
Oncogenic mutations Q61L and Q61H confer active form-like structural features to the inactive state (state 1) conformation of H-Ras protein.
Biochem Biophys Res Commun;
565: 85-90, 2021 08 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-34102474
6.
Discovery of natural TRPA1 activators through pharmacophore-based virtual screening and a biological assay.
Bioorg Med Chem Lett;
31: 127639, 2021 01 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-33129991
7.
Accurate Binding Configuration Prediction of a G-Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking.
J Chem Inf Model;
61(10): 5161-5171, 2021 10 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-34549581
8.
Structure-Based de Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations.
J Chem Inf Model;
61(7): 3304-3313, 2021 07 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-34242036
9.
E487K-Induced Disorder in Functionally Relevant Dynamics of Mitochondrial Aldehyde Dehydrogenase 2.
Biophys J;
119(3): 628-637, 2020 08 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-32681823
10.
Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking.
J Comput Chem;
41(17): 1606-1615, 2020 06 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-32267975
11.
Identification of a new class of non-electrophilic TRPA1 agonists by a structure-based virtual screening approach.
Bioorg Med Chem Lett;
30(11): 127142, 2020 06 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-32249116
12.
Machine learning accelerates MD-based binding pose prediction between ligands and proteins.
Bioinformatics;
34(5): 770-778, 2018 03 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-29040432
13.
Structural modification of indomethacin toward selective inhibition of COX-2 with a significant increase in van der Waals contributions.
Bioorg Med Chem;
27(9): 1789-1794, 2019 05 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-30898436
14.
Molecular Basis for Allosteric Inhibition of GTP-Bound H-Ras Protein by a Small-Molecule Compound Carrying a Naphthalene Ring.
Biochemistry;
57(36): 5350-5358, 2018 09 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-30141910
15.
Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach.
J Comput Chem;
39(32): 2679-2689, 2018 12 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-30515903
16.
The Effect of Conformational Flexibility on Binding Free Energy Estimation between Kinases and Their Inhibitors.
J Chem Inf Model;
56(12): 2445-2456, 2016 12 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-28024406
17.
In silico discovery of small-molecule Ras inhibitors that display antitumor activity by blocking the Ras-effector interaction.
Proc Natl Acad Sci U S A;
110(20): 8182-7, 2013 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-23630290
18.
A macrocyclic kinase inhibitor overcomes triple resistant mutations in EGFR-positive lung cancer.
NPJ Precis Oncol;
8(1): 46, 2024 Feb 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-38396251
19.
LTK mutations responsible for resistance to lorlatinib in non-small cell lung cancer harboring CLIP1-LTK fusion.
Commun Biol;
7(1): 412, 2024 Apr 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-38575808
20.
Mutual induced-fit mechanism drives binding between intrinsically disordered Bim and cryptic binding site of Bcl-xL.
Commun Biol;
6(1): 349, 2023 03 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-36997643