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1.
Charge transport, interfacial interactions and synergistic mechanisms in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U study.
Phys Chem Chem Phys
; 19(41): 28401-28413, 2017 Oct 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-29034925
2.
Leveraging computational tools to combat malaria: assessment and development of new therapeutics.
J Cheminform
; 16(1): 50, 2024 May 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-38698437
3.
Molecular docking, molecular dynamics simulations and binding free energy studies of interactions between Mycobacterium tuberculosis Pks13, PknG and bioactive constituents of extremophilic bacteria.
Sci Rep
; 14(1): 6794, 2024 03 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-38514663
4.
A colorimetric chemosensor for distinct color change with (E)-2-(1-(3-aminophenyl)ethylideneamino)benzenethiol to detect Cu2+ in real water samples.
Anal Sci
; 39(8): 1413-1423, 2023 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-37280486
5.
In-silico and in-vitro assessments of some fabaceae, rhamnaceae, apocynaceae, and anacardiaceae species against Mycobacterium tuberculosis H37Rv and triple-negative breast cancer cells.
BMC Complement Med Ther
; 23(1): 219, 2023 Jul 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-37393246
6.
Molecular Dynamics Study on Selected Bioactive Phytochemicals as Potential Inhibitors of HIV-1 Subtype C Protease.
Metabolites
; 12(11)2022 Nov 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-36422295
7.
QTAIM and ETS-NOCV analyses of intramolecular CH···HC interactions in metal complexes.
J Phys Chem A
; 115(45): 12746-57, 2011 Nov 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-21800921
8.
Computational development and validation of a representative MDI-BDO-based polyurethane hard segment model.
J Mol Model
; 27(2): 37, 2021 Jan 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-33432382
9.
Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling.
J Mol Graph Model
; 105: 107900, 2021 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-33780786
10.
A density functional theory- and atoms in molecules-based study of NiNTA and NiNTPA complexes toward physical properties controlling their stability. A new method of computing a formation constant.
Inorg Chem
; 49(15): 6931-41, 2010 Aug 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-20604566
11.
Density functional theory and isodesmic reaction based prediction of four stepwise protonation constants, as log KH(n), for nitrilotriacetic acid. The importance of a kind and protonated form of a reference molecule used.
J Phys Chem A
; 114(4): 1868-78, 2010 Feb 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-20063850
12.
Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules.
J Mol Graph Model
; 101: 107711, 2020 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-32898834
13.
Computational investigation of the binding characteristics of ß-amyloid fibrils.
Biophys Chem
; 256: 106281, 2020 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-31756663
14.
Density functional theory in prediction of four stepwise protonation constants for nitrilotripropanoic acid (NTPA).
J Phys Chem A
; 113(15): 3639-47, 2009 Apr 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-19309100
15.
The effects of two-dimensional TiSe2 on the thermoelectric, electronic and optical response of Yb14MnSb11/AlSb9Yb11 heterostructures - A theoretical study.
J Mol Graph Model
; 86: 179-191, 2019 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-30388692
16.
Corrigendum to "Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling" [J. Mol. Graph. Model. 105 (2021) 107900-107908/JMGM-D-20-00515R1].
J Mol Graph Model
; 106: 107939, 2021 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-34022540
17.
Evaluating AM1/d-CB1 for Chemical Glycobiology QM/MM Simulations.
J Chem Theory Comput
; 10(10): 4708-17, 2014 Oct 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26588160
18.
AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems.
J Chem Theory Comput
; 10: 4694-4707, 2014.
Artículo
en Inglés
| MEDLINE | ID: mdl-26120288
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