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1.
Atomic charges in molecules defined by molecular real space partition into atomic subspaces.
Phys Chem Chem Phys
; 25(13): 9020-9030, 2023 Mar 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-36928882
2.
Energetics and J-coupling constants for Ala, Gly, and Val peptides demonstrated using ABEEM polarizable force field in vacuo and an aqueous solution.
Phys Chem Chem Phys
; 24(7): 4232-4250, 2022 Feb 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-35133357
3.
Partitioning a Molecule into the Atomic Basins and the Resultant Atomic Charges from Quantum Chemical Topology Analysis of the Kohn-Sham Potential.
J Phys Chem A
; 124(24): 5023-5032, 2020 Jun 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-32423212
4.
Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP method.
J Comput Chem
; 40(10): 1141-1150, 2019 04 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-30375671
5.
Evaluation of changes in magnetic resonance diffusion tensor imaging after treatment of delayed encephalopathy due to carbon monoxide poisoning.
J Integr Neurosci
; 18(4): 475-479, 2019 Dec 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-31912708
6.
Poly-adenine-mediated fluorescent spherical nucleic acid probes for live-cell imaging of endogenous tumor-related mRNA.
Nanomedicine
; 14(6): 1797-1807, 2018 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-29777876
7.
Theoretical reflections on the structural polymorphism of the oxygen-evolving complex in the S2 state and the correlations to substrate water exchange and water oxidation mechanism in photosynthesis.
Biochim Biophys Acta Bioenerg
; 1858(10): 833-846, 2017 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-28784567
8.
The open-cubane oxo-oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O-O bond formation in the S4 state.
Phys Chem Chem Phys
; 19(21): 13909-13923, 2017 May 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-28513669
9.
How does ammonia bind to the oxygen-evolving complex in the S2 state of photosynthetic water oxidation? Theoretical support and implications for the W1 substitution mechanism.
Phys Chem Chem Phys
; 18(46): 31551-31565, 2016 Nov 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-27831574
10.
Antitussive, expectorant, and anti-inflammatory activities of four caffeoylquinic acids isolated from Tussilago farfara.
Pharm Biol
; 54(7): 1117-24, 2016 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-26439905
11.
Simultaneous separation and determination of phenolic acids, pentapeptides, and triterpenoid saponins in the root of Aster tataricus by high-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry.
J Sep Sci
; 38(4): 571-5, 2015 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-25491750
12.
Overexpression and characterization of a Ca(2+) activated thermostable ß-glucosidase with high ginsenoside Rb1 to ginsenoside 20(S)-Rg3 bioconversion productivity.
J Ind Microbiol Biotechnol
; 42(6): 839-50, 2015 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-25838236
13.
Investigation of the distinction between van der Waals interaction and chemical bonding based on the PAEM-MO diagram.
J Comput Chem
; 35(13): 965-77, 2014 May 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-24615750
14.
Valence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.
J Comput Chem
; 35(23): 1690-706, 2014 Sep 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-25042901
15.
Theoretical exploration of the potential and force acting on one electron within a molecule.
J Phys Chem A
; 118(39): 9045-57, 2014 Oct 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-25111360
16.
Programmably engineered stochastic RNA nanowalker for ultrasensitive miRNA detection.
Chem Commun (Camb)
; 60(48): 6142-6145, 2024 Jun 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-38804211
17.
Origin of Enantioselectivity in Engineered Cytochrome c-Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations.
J Phys Chem B
; 128(16): 3807-3823, 2024 Apr 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-38605466
18.
Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds system.
J Comput Chem
; 33(4): 379-90, 2012 Feb 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-22170234
19.
Refined models of coordination between Al3+/Mg2+ and enzyme in molecular dynamics simulation in terms of ABEEM polarizable force field.
J Mol Graph Model
; 114: 108190, 2022 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-35468452
20.
Case Report: Rare Acute Abdomen: Focal Nodular Hyperplasia With Spontaneous Rupture.
Front Oncol
; 12: 873338, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-35912213