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1.
Adsorption Behaviors of Typical Proteins on BP, GR, and C2N Surfaces.
J Chem Inf Model
; 61(3): 1300-1306, 2021 03 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-33666087
2.
Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation.
Biochim Biophys Acta
; 1840(7): 2128-38, 2014 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-24637074
3.
In Silico Identification of Protein S-Palmitoylation Sites and Their Involvement in Human Inherited Disease.
J Chem Inf Model
; 55(9): 2015-25, 2015 Sep 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-26274591
4.
Fixed-component lanthanide-hybrid-fabricated full-color photoluminescent films as vapoluminescent sensors.
Chemistry
; 19(14): 4556-62, 2013 Apr 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-23362146
5.
The role of the conjugate bridge in electronic structures and related properties of tetrahydroquinoline for dye sensitized solar cells.
Int J Mol Sci
; 14(3): 5461-81, 2013 Mar 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-23528853
6.
Understanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells.
Int J Mol Sci
; 14(10): 20171-88, 2013 Oct 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-24152435
7.
Quantification of hyperconjugative effect on the proton donor X-H bond length changes in the red- and blueshifted hydrogen-bonded complexes.
J Chem Phys
; 137(8): 084311, 2012 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-22938237
8.
Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis.
J Mol Model
; 29(1): 16, 2022 Dec 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-36547745
9.
First-principles calculations of high-pressure physical properties anisotropy for magnesite.
Sci Rep
; 12(1): 3691, 2022 Mar 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-35256677
10.
Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N·X(Y)·HF (X = Cl, Br and Y = F, Cl, Br) complexes.
Phys Chem Chem Phys
; 13(16): 7408-18, 2011 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-21423995
11.
Study on novel PtNP-sorafenib and its interaction with VEGFR2.
J Biochem
; 170(3): 411-417, 2021 Oct 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-33944931
12.
Effects of Hydroxyl Group on the Interaction of Carboxylated Flavonoid Derivatives with S. Cerevisiae α-Glucosidase.
Curr Comput Aided Drug Des
; 16(1): 31-44, 2020.
Artículo
en Inglés
| MEDLINE | ID: mdl-30345924
13.
Is Crocin a Potential Anti-tumor Candidate Targeting Microtubules? Computational Insights From Molecular Docking and Dynamics Simulations.
Front Mol Biosci
; 7: 586970, 2020.
Artículo
en Inglés
| MEDLINE | ID: mdl-33251248
14.
Two novel self-assemblies of supramolecular solar cells using N-heterocyclic-anchoring porphyrins.
Spectrochim Acta A Mol Biomol Spectrosc
; 191: 398-404, 2018 Feb 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-29065331
15.
A Universal Strategy To Prepare Sulfur-Containing Polymer Composites with Desired Morphologies for Lithium-Sulfur Batteries.
ACS Appl Mater Interfaces
; 10(26): 22002-22012, 2018 Jul 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-29873477
16.
The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives.
Spectrochim Acta A Mol Biomol Spectrosc
; 150: 855-66, 2015 Nov 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-26116996
17.
The role of Cys179-Cys214 disulfide bond in the stability and folding of prion protein: insights from molecular dynamics simulations.
J Mol Model
; 20(2): 2106, 2014 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-24515720
18.
Understanding the drug resistance mechanism of hepatitis C virus NS5B to PF-00868554 due to mutations of the 423 site: a computational study.
Mol Biosyst
; 10(4): 767-77, 2014 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-24452008
19.
Structural diversity and initial oligomerization of PrP106-126 studied by replica-exchange and conventional molecular dynamics simulations.
PLoS One
; 9(2): e87266, 2014.
Artículo
en Inglés
| MEDLINE | ID: mdl-24586266
20.
Design and fabrication of a series of metal-mediated assemblies with tetrapyridylporphyrins for supramolecular solar cells.
Dalton Trans
; 43(2): 626-31, 2014 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-24132339