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1.
The potential thermoelectric material Tl3XSe4 (X = V, Ta, Nb): a first-principles study.
Phys Chem Chem Phys
; 24(39): 24447-24456, 2022 Oct 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-36190779
2.
Co0.9Co0.1S Nanorods with an Internal Electric Field and Photothermal Effect Synergistically for Boosting Photocatalytic H2 Evolution.
Int J Mol Sci
; 23(17)2022 Aug 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36077154
3.
Exploring the mechanism of F282L mutation-caused constitutive activity of GPCR by a computational study.
Phys Chem Chem Phys
; 18(42): 29412-29422, 2016 Oct 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-27735961
4.
Understanding the conformation transition in the activation pathway of ß2 adrenergic receptor via a targeted molecular dynamics simulation.
Phys Chem Chem Phys
; 17(4): 2512-22, 2015 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-25494239
5.
First-Principles Studies on Transition Metal Doped Mo2B2 as Anode Material for Li-Ion Batteries.
ChemistryOpen
; : e202300313, 2024 Mar 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-38441491
6.
Jasmine waste derived biochar as green sulfate catalysts dominate non-free radical paths efficiently degraded tetracycline.
Chemosphere
; 339: 139610, 2023 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-37482311
7.
Prediction of Synergistic Drug Combinations for Prostate Cancer by Transcriptomic and Network Characteristics.
Front Pharmacol
; 12: 634097, 2021.
Artículo
en Inglés
| MEDLINE | ID: mdl-33986671
8.
Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe-CS2.
RSC Adv
; 9(36): 20925-20930, 2019 Jul 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-35515540
9.
Correction: Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe-CS2.
RSC Adv
; 9(39): 22576, 2019 Jul 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-35532526
10.
Unfolding mechanism of thrombin-binding aptamer revealed by molecular dynamics simulation and Markov State Model.
Sci Rep
; 6: 24065, 2016 Apr 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-27045335
11.
Probing immobilization mechanism of alpha-chymotrypsin onto carbon nanotube in organic media by molecular dynamics simulation.
Sci Rep
; 5: 9297, 2015 Mar 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-25787884
12.
Understanding the effects on constitutive activation and drug binding of a D130N mutation in the ß2 adrenergic receptor via molecular dynamics simulation.
J Mol Model
; 20(11): 2491, 2014 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-25342155
13.
Effects of the position and manner of hydration on the stability of solvated N-methylacetamides and the strength of binding between N-methylacetamide and water clusters: a computational study.
J Mol Model
; 18(4): 1389-99, 2012 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-21761178
14.
Effects of organic solvent and crystal water on γ-chymotrypsin in acetonitrile media: observations from molecular dynamics simulation and DFT calculation.
J Phys Chem B
; 116(10): 3292-304, 2012 Mar 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-22320259
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