Detalhe da pesquisa
1.
Aryl hydrocarbon receptor-targeted therapy for CD4+ T cell-mediated idiopathic pneumonia syndrome in mice.
Blood
; 139(22): 3325-3339, 2022 06 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35226727
2.
Quantifying Functional-Group-like Structural Fragments in Molecules and Its Applications in Drug Design.
J Chem Inf Model
; 63(7): 2073-2083, 2023 04 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36881497
3.
Rational Prediction of PROTAC-Compatible Protein-Protein Interfaces by Molecular Docking.
J Chem Inf Model
; 63(21): 6823-6833, 2023 11 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37877240
4.
Molecular Dynamics Simulation Study of the Selective Inhibition of Coagulation Factor IXa over Factor Xa.
Molecules
; 28(19)2023 Oct 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37836752
5.
A Structure Based Study of Selective Inhibition of Factor IXa over Factor Xa.
Molecules
; 26(17)2021 Sep 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34500804
6.
Warfarin and vitamin K epoxide reductase: a molecular accounting for observed inhibition.
Blood
; 132(6): 647-657, 2018 08 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-29743176
7.
Eckol as a Potential Therapeutic against Neurodegenerative Diseases Targeting Dopamine D3/D4 Receptors.
Mar Drugs
; 17(2)2019 Feb 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-30744179
8.
Analysis on long-range residue-residue communication using molecular dynamics.
Proteins
; 82(11): 2896-2901, 2014 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-24935629
9.
Comparative analysis of RNA secondary structure accuracy on predicted RNA 3D models.
PLoS One
; 18(9): e0290907, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37656749
10.
Band Alignment Enabling Effective Charge Transfer for the Highly Enhanced Raman Scattering and Fluorescence of Metal-Nanoparticle-Decorated Conjugated Polymer Nanowires.
J Phys Chem Lett
; 14(3): 750-762, 2023 Jan 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36651880
11.
Classical and Machine Learning Methods for Protein - Ligand Binding Free Energy Estimation.
Curr Drug Metab
; 23(4): 252-259, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35293293
12.
Quantum-based machine learning and AI models to generate force field parameters for drug-like small molecules.
Front Mol Biosci
; 9: 1002535, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-36304919
13.
Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors.
Sci Rep
; 12(1): 15972, 2022 09 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-36153364
14.
QM/MM Simulations for the Broken-Symmetry Catalytic Reaction Mechanism of Human Arginase I.
ACS Omega
; 7(36): 32536-32548, 2022 Sep 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36119997
15.
PCW-1001, a Novel Pyrazole Derivative, Exerts Antitumor and Radio-Sensitizing Activities in Breast Cancer.
Front Oncol
; 12: 835833, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35425705
16.
Towards design of drugs and delivery systems with the Martini coarse-grained model.
QRB Discov
; 3: e19, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-37529288
17.
PCW-A1001, AI-assisted de novo design approach to design a selective inhibitor for FLT-3(D835Y) in acute myeloid leukemia.
Front Mol Biosci
; 9: 1072028, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-36504722
18.
A hetero-dimer model for concerted action of vitamin K carboxylase and vitamin K reductase in vitamin K cycle.
J Theor Biol
; 279(1): 143-9, 2011 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21453708
19.
Structural comparison of DNA polymerase architecture suggests a nucleotide gateway to the polymerase active site.
Chem Rev
; 114(5): 2759-74, 2014 Mar 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-24359247
20.
Computing free energies of protein conformations from explicit solvent simulations.
Methods
; 52(1): 115-21, 2010 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-20493264