Detalhe da pesquisa
1.
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations.
J Chem Inf Model
; 63(1): 321-334, 2023 01 09.
Artigo
Inglês
| MEDLINE | ID: mdl-36576351
2.
FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design.
J Chem Inf Model
; 60(3): 1728-1736, 2020 03 23.
Artigo
Inglês
| MEDLINE | ID: mdl-32027130
3.
Extensive benchmark of rDock as a peptide-protein docking tool.
J Comput Aided Mol Des
; 33(7): 613-626, 2019 07.
Artigo
Inglês
| MEDLINE | ID: mdl-31270654
4.
Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case.
J Chem Inf Model
; 58(8): 1707-1715, 2018 08 27.
Artigo
Inglês
| MEDLINE | ID: mdl-30053380
5.
Computational Prediction of HIV-1 Resistance to Protease Inhibitors.
J Chem Inf Model
; 56(5): 915-23, 2016 05 23.
Artigo
Inglês
| MEDLINE | ID: mdl-27082876
6.
Challenges of docking in large, flexible and promiscuous binding sites.
Bioorg Med Chem
; 24(20): 4961-4969, 2016 10 15.
Artigo
Inglês
| MEDLINE | ID: mdl-27545443
7.
G protein-specific mechanisms in the serotonin 5-HT2A receptor regulate psychosis-related effects and memory deficits.
Nat Commun
; 15(1): 4307, 2024 May 29.
Artigo
Inglês
| MEDLINE | ID: mdl-38811567
8.
Characterization of p38α autophosphorylation inhibitors that target the non-canonical activation pathway.
Nat Commun
; 14(1): 3318, 2023 06 12.
Artigo
Inglês
| MEDLINE | ID: mdl-37308482
9.
Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.
Proteins
; 80(1): 269-80, 2012 Jan.
Artigo
Inglês
| MEDLINE | ID: mdl-22072623
10.
Comprehensive in Vitro Characterization of the LSD1 Small Molecule Inhibitor Class in Oncology.
ACS Pharmacol Transl Sci
; 4(6): 1818-1834, 2021 Dec 10.
Artigo
Inglês
| MEDLINE | ID: mdl-34927013
11.
Exploring the Conformational Landscape of Bioactive Small Molecules.
J Chem Theory Comput
; 16(10): 6575-6585, 2020 Oct 13.
Artigo
Inglês
| MEDLINE | ID: mdl-32786895
12.
DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs.
J Chem Theory Comput
; 16(10): 6598-6608, 2020 Oct 13.
Artigo
Inglês
| MEDLINE | ID: mdl-32856910
13.
Bioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up In Silico Drug Discovery.
J Chem Theory Comput
; 16(10): 6586-6597, 2020 Oct 13.
Artigo
Inglês
| MEDLINE | ID: mdl-32786900
14.
Monte Carlo simulations using PELE to identify a protein-protein inhibitor binding site and pose.
RSC Adv
; 10(12): 7058-7064, 2020 Feb 13.
Artigo
Inglês
| MEDLINE | ID: mdl-35493910
15.
Δ9 -Tetrahydrocannabinolic acid alleviates collagen-induced arthritis: Role of PPARγ and CB1 receptors.
Br J Pharmacol
; 177(17): 4034-4054, 2020 09.
Artigo
Inglês
| MEDLINE | ID: mdl-32510591
16.
Atomistic simulations shed new light on the activation mechanisms of RORγ and classify it as Type III nuclear hormone receptor regarding ligand-binding paths.
Sci Rep
; 9(1): 17249, 2019 11 21.
Artigo
Inglês
| MEDLINE | ID: mdl-31754232
17.
PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies.
J Chem Theory Comput
; 15(11): 6243-6253, 2019 Nov 12.
Artigo
Inglês
| MEDLINE | ID: mdl-31589430
18.
Dissection of the recognition properties of p38 MAP kinase. Determination of the binding mode of a new pyridinyl-heterocycle inhibitor family.
J Med Chem
; 50(2): 283-93, 2007 Jan 25.
Artigo
Inglês
| MEDLINE | ID: mdl-17228870
19.
A fast method for the determination of fractional contributions to solvation in proteins.
Protein Sci
; 15(11): 2525-33, 2006 Nov.
Artigo
Inglês
| MEDLINE | ID: mdl-17001031
20.
Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?
J Med Chem
; 46(8): 1372-82, 2003 Apr 10.
Artigo
Inglês
| MEDLINE | ID: mdl-12672237