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1.
The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide.
Chemistry
; : e202401249, 2024 May 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-38722210
2.
Photosensitizers Based on Bichromophoric Dyads Combining Ru(II)-Polypyridyl Complexes and Dissymmetric Perylene Monoimide Derivatives: The Nontrivial Role of Ligand Substitution.
Inorg Chem
; 63(14): 6248-6259, 2024 Apr 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-38533555
3.
Upgrading of the general AMBER force field 2 for fluorinated alcohol biosolvents: A validation for water solutions and melittin solvation.
J Pept Sci
; 30(2): e3543, 2024 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-37734745
4.
Exploring High-Pressure Polymorphism in Carbonic Acid through Direct Synthesis from Carbon Dioxide Clathrate Hydrate.
Angew Chem Int Ed Engl
; 63(22): e202403953, 2024 May 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-38536217
5.
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes.
J Comput Chem
; 44(12): 1221-1230, 2023 May 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-36704972
6.
Concerted versus stepwise proton transfer reactions in the [2, 2'-bipyridyl]-3-3'-diol molecule: A static and dynamic ab-initio investigation.
J Comput Chem
; 44(30): 2308-2318, 2023 Nov 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-37584183
7.
Characterization of a Ruthenium(II) Complex in Singlet Oxygen-Mediated Photoelectrochemical Sensing.
Langmuir
; 39(1): 679-689, 2023 01 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-36574357
8.
Ruthenium(II) Polypyridyl Complexes and Metronidazole Derivatives: A Powerful Combination in the Design of Photoresponsive Antibacterial Agents Effective under Hypoxic Conditions.
Inorg Chem
; 62(20): 7716-7727, 2023 May 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-37163381
9.
The Smart Drifter Cluster: Monitoring Sea Currents and Marine Litter Transport Using Consumer IoT Technologies.
Sensors (Basel)
; 23(12)2023 Jun 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-37420636
10.
A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data.
Int J Mol Sci
; 24(6)2023 Mar 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-36982515
11.
Nitroimidazole-Based Ruthenium(II) Complexes: Playing with Structural Parameters to Design Photostable and Light-Responsive Antibacterial Agents.
Inorg Chem
; 61(18): 6689-6694, 2022 May 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-34793162
12.
Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics.
Phys Chem Chem Phys
; 24(20): 12569-12579, 2022 May 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-35579265
13.
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory.
J Phys Chem A
; 126(47): 8809-8817, 2022 Dec 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-36383687
14.
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study.
J Phys Chem A
; 126(47): 8826-8833, 2022 Dec 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-36394997
15.
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS.
J Chem Inf Model
; 61(11): 5320-5326, 2021 11 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-34723516
16.
Toward an Understanding of the Pressure Effect on the Intramolecular Vibrational Frequencies of Sulfur Hexafluoride.
J Phys Chem A
; 125(29): 6362-6373, 2021 Jul 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-34263605
17.
Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case.
J Phys Chem A
; 125(48): 10475-10484, 2021 Dec 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-34843249
18.
"Cyclopropylidene Effect" in the 1,3-Dipolar Cycloaddition of Nitrones to Alkylidene Cyclopropanes: A Computational Rationalization.
J Phys Chem A
; 125(18): 3892-3899, 2021 May 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-33929857
19.
Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling.
Chem Phys Lett
; 750: 137489, 2020 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-32313296
20.
Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement.
J Org Chem
; 84(11): 6757-6764, 2019 Jun 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-31042393