Detalhe da pesquisa
1.
Application of Mixed-Solvent Molecular Dynamics Simulations for Prediction of Allosteric Sites on G Protein-Coupled Receptors.
Mol Pharmacol
; 103(5): 274-285, 2023 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36868791
2.
The structure and characterization of human cytochrome P450 8B1 supports future drug design for nonalcoholic fatty liver disease and diabetes.
J Biol Chem
; 298(9): 102344, 2022 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35944583
3.
Randomized Trial of a Palliative Care Intervention to Improve End-of-Life Care Discussions in Patients With Metastatic Breast Cancer.
J Natl Compr Canc Netw
; 20(2): 136-143, 2022 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35130492
4.
Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge.
PLoS Comput Biol
; 17(9): e1009302, 2021 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34520464
5.
Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease.
J Chem Inf Model
; 62(3): 618-626, 2022 02 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35107014
6.
Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of G protein signaling 4.
J Comput Chem
; 42(30): 2170-2180, 2021 11 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34494289
7.
Identification of Cryptic Binding Sites Using MixMD with Standard and Accelerated Molecular Dynamics.
J Chem Inf Model
; 61(3): 1287-1299, 2021 03 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-33599485
8.
Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods.
Bioorg Med Chem
; 34: 115990, 2021 03 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33549906
9.
Inherent versus induced protein flexibility: Comparisons within and between apo and holo structures.
PLoS Comput Biol
; 15(1): e1006705, 2019 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30699115
10.
Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations.
J Chem Inf Model
; 59(5): 2035-2045, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31017411
11.
Are there physicochemical differences between allosteric and competitive ligands?
PLoS Comput Biol
; 13(11): e1005813, 2017 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-29125840
12.
MixMD Probeview: Robust Binding Site Prediction from Cosolvent Simulations.
J Chem Inf Model
; 58(7): 1426-1433, 2018 07 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-29905479
13.
Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics.
J Chem Inf Model
; 58(2): 305-314, 2018 02 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-29286658
14.
ChemTreeMap: an interactive map of biochemical similarity in molecular datasets.
Bioinformatics
; 32(23): 3584-3592, 2016 12 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27515740
15.
Comparing pharmacophore models derived from crystallography and NMR ensembles.
J Comput Aided Mol Des
; 31(11): 979-993, 2017 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-29047011
16.
Recent improvements to Binding MOAD: a resource for protein-ligand binding affinities and structures.
Nucleic Acids Res
; 43(Database issue): D465-9, 2015 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-25378330
17.
Identifying binding hot spots on protein surfaces by mixed-solvent molecular dynamics: HIV-1 protease as a test case.
Biopolymers
; 105(1): 21-34, 2016 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-26385317
18.
CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma.
J Chem Inf Model
; 56(6): 1063-77, 2016 06 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-27149958
19.
CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge.
J Chem Inf Model
; 56(6): 1022-31, 2016 06 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-26419257
20.
D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions.
J Comput Aided Mol Des
; 30(9): 651-668, 2016 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27696240