Detalhe da pesquisa
1.
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity.
Brief Bioinform
; 25(1)2023 11 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38233090
2.
Structural cavities are critical to balancing stability and activity of a membrane-integral enzyme.
Proc Natl Acad Sci U S A
; 117(36): 22146-22156, 2020 09 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-32848056
3.
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational AutoencoderâInsights for Practical AI-Driven Molecule Generation.
J Chem Inf Model
; 62(4): 801-816, 2022 02 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35130440
4.
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction.
J Comput Aided Mol Des
; 36(5): 391-404, 2022 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34817762
5.
CASTELO: clustered atom subtypes aided lead optimization-a combined machine learning and molecular modeling method.
BMC Bioinformatics
; 22(1): 338, 2021 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-34157976
6.
T cell receptors for the HIV KK10 epitope from patients with differential immunologic control are functionally indistinguishable.
Proc Natl Acad Sci U S A
; 115(8): 1877-1882, 2018 02 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-29437954
7.
Rare Dissipative Transitions Punctuate the Initiation of Chemical Denaturation in Proteins.
Biophys J
; 114(4): 812-821, 2018 02 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-29490243
8.
How force unfolding differs from chemical denaturation.
Proc Natl Acad Sci U S A
; 111(9): 3413-8, 2014 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-24550471
9.
Toward high permeability, selectivity and controllability of water desalination with FePc nanopores.
Phys Chem Chem Phys
; 18(11): 8140-7, 2016 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26923172
10.
Salts drive controllable multilayered upright assembly of amyloid-like peptides at mica/water interface.
Proc Natl Acad Sci U S A
; 110(21): 8543-8, 2013 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23650355
11.
Selection of an HLA-C*03:04-Restricted HIV-1 p24 Gag Sequence Variant Is Associated with Viral Escape from KIR2DL3+ Natural Killer Cells: Data from an Observational Cohort in South Africa.
PLoS Med
; 12(11): e1001900; discussion e1001900, 2015 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-26575988
12.
Molecular mechanism of pancreatic tumor metastasis inhibition by Gd@C82(OH)22 and its implication for de novo design of nanomedicine.
Proc Natl Acad Sci U S A
; 109(38): 15431-6, 2012 Sep 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-22949663
13.
Computational design of a protein crystal.
Proc Natl Acad Sci U S A
; 109(19): 7304-9, 2012 May 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-22538812
14.
Characterization of a novel water pocket inside the human Cx26 hemichannel structure.
Biophys J
; 107(3): 599-612, 2014 Aug 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-25099799
15.
Hydrophobic interaction drives surface-assisted epitaxial assembly of amyloid-like peptides.
J Am Chem Soc
; 135(8): 3150-7, 2013 Feb 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-23360070
16.
Interactions between proteins and carbon-based nanoparticles: exploring the origin of nanotoxicity at the molecular level.
Small
; 9(9-10): 1546-56, 2013 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-23038664
17.
Lipid Bilayer Strengthens the Cooperative Network of a Membrane-Integral Enzyme.
bioRxiv
; 2023 May 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-37398072
18.
Free-energy simulations reveal that both hydrophobic and polar interactions are important for influenza hemagglutinin antibody binding.
Biophys J
; 102(6): 1453-61, 2012 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22455929
19.
Population genetic structure and conservation management of hill pigeons (Columba rupestris) recently endangered in South Korea.
Genes Genomics
; 44(11): 1437-1444, 2022 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35025084
20.
Deep generative molecular design reshapes drug discovery.
Cell Rep Med
; 3(12): 100794, 2022 12 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-36306797