Detalhe da pesquisa
1.
Structural and thermodynamic framework for PIEZO1 modulation by small molecules.
Proc Natl Acad Sci U S A
; 120(50): e2310933120, 2023 Dec 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38060566
2.
GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.
J Comput Chem
; 44(20): 1719-1732, 2023 Jul 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37093676
3.
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field.
J Comput Chem
; 43(5): 359-375, 2022 02 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34874077
4.
Simple Synthesis of a Heterocyclophane Exhibiting Anti-c-Met Activity by Acting as a Hatch Blocking Access to the Active Site*.
Chemistry
; 27(5): 1648-1654, 2021 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33258147
5.
Computational Characterization of Antibody-Excipient Interactions for Rational Excipient Selection Using the Site Identification by Ligand Competitive Saturation-Biologics Approach.
Mol Pharm
; 17(11): 4323-4333, 2020 11 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32965126
6.
Exploring protein-protein interactions using the site-identification by ligand competitive saturation methodology.
Proteins
; 87(4): 289-301, 2019 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30582220
7.
CHARMM-GUI Glycan Modeler for modeling and simulation of carbohydrates and glycoconjugates.
Glycobiology
; 29(4): 320-331, 2019 04 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30689864
8.
Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization.
J Chem Inf Model
; 59(6): 3018-3035, 2019 06 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-31034213
9.
Glycan Reader is improved to recognize most sugar types and chemical modifications in the Protein Data Bank.
Bioinformatics
; 33(19): 3051-3057, 2017 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28582506
10.
CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules.
J Comput Chem
; 38(21): 1879-1886, 2017 06 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28497616
11.
CHARMM-GUI 10 years for biomolecular modeling and simulation.
J Comput Chem
; 38(15): 1114-1124, 2017 06 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-27862047
12.
Roles of glycans in interactions between gp120 and HIV broadly neutralizing antibodies.
Glycobiology
; 26(3): 251-60, 2016 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-26537503
13.
Preferred conformations of N-glycan core pentasaccharide in solution and in glycoproteins.
Glycobiology
; 26(1): 19-29, 2016 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-26405106
14.
GS-align for glycan structure alignment and similarity measurement.
Bioinformatics
; 31(16): 2653-9, 2015 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-25857669
15.
Solid-State NMR-Restrained Ensemble Dynamics of a Membrane Protein in Explicit Membranes.
Biophys J
; 108(8): 1954-62, 2015 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25902435
16.
Exploring the conformational transitions of biomolecular systems using a simple two-state anisotropic network model.
PLoS Comput Biol
; 10(4): e1003521, 2014 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-24699246
17.
Glycan fragment database: a database of PDB-based glycan 3D structures.
Nucleic Acids Res
; 41(Database issue): D470-4, 2013 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-23104379
18.
Lipid-linked oligosaccharides in membranes sample conformations that facilitate binding to oligosaccharyltransferase.
Biophys J
; 107(8): 1885-1895, 2014 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25418169
19.
ST-analyzer: a web-based user interface for simulation trajectory analysis.
J Comput Chem
; 35(12): 957-63, 2014 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24638223
20.
CHARMM-GUI Membrane Builder toward realistic biological membrane simulations.
J Comput Chem
; 35(27): 1997-2004, 2014 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-25130509